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IFLAB-ZINC00948650

 MMsINC code: MMs01981596
Type: Neutral
Formula: C17H19N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1Nc1ccc(cc1)C
InChI:   InChI=1/C17H19N5O5/c1-8-2-4-9(5-3-8)20-17-21-11-14(18-7-19-15(11)26)22(17)16-13(25)12(24)10(6-23)27-16/h2-5,7,10,12-13,16,23-25H,6H2,1H3,(H,20,21)(H,18,19,26)/t10-,12+,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.369 g/mol  logS: -3.31071  SlogP: 0.04532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554607  Sterimol/B1: 3.00896  Sterimol/B2: 3.75087  Sterimol/B3: 4.73658
  Sterimol/B4: 6.14412  Sterimol/L: 16.9121 
 
 Surface and Volume Properties
  Accessible surface: 593.993  Positive charged surface: 411.37  Negative charged surface: 182.624  Volume: 326.25
  Hydrophobic surface: 337.052  Hydrophilic surface: 256.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.