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OTAVA-ZINC06143340

 MMsINC code: MMs02605670
Type: Neutral
Formula: C18H21N5O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1Nc1ccc(OCC)cc1
InChI:   InChI=1/C18H21N5O6/c1-2-28-10-5-3-9(4-6-10)21-18-22-12-15(19-8-20-16(12)27)23(18)17-14(26)13(25)11(7-24)29-17/h3-6,8,11,13-14,17,24-26H,2,7H2,1H3,(H,21,22)(H,19,20,27)/t11-,13+,14+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.395 g/mol  logS: -3.21438  SlogP: 0.1356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501648  Sterimol/B1: 3.03792  Sterimol/B2: 4.18871  Sterimol/B3: 5.75444
  Sterimol/B4: 6.59621  Sterimol/L: 17.3245 
 
 Surface and Volume Properties
  Accessible surface: 642.643  Positive charged surface: 452.732  Negative charged surface: 189.91  Volume: 348.75
  Hydrophobic surface: 349.959  Hydrophilic surface: 292.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02605671
OTAVA-ZINC06143340