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PUBCHEM-ZINC06161344

 MMsINC code: MMs03572648
Type: Neutral
Formula: C17H16N4O5
SMILES:   O1C(C2OC(OC2C1n1c2NC=NC(=O)c2nc1)c1ccccc1)CO
InChI:   InChI=1/C17H16N4O5/c22-6-10-12-13(26-17(25-12)9-4-2-1-3-5-9)16(24-10)21-8-20-11-14(21)18-7-19-15(11)23/h1-5,7-8,10,12-13,16-17,22H,6H2,(H,18,19,23)/t10-,12-,13+,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.338 g/mol  logS: -3.10256  SlogP: 1.0406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232585  Sterimol/B1: 2.45154  Sterimol/B2: 3.26412  Sterimol/B3: 4.80254
  Sterimol/B4: 9.70458  Sterimol/L: 13.0821 
 
 Surface and Volume Properties
  Accessible surface: 556.525  Positive charged surface: 348.389  Negative charged surface: 208.136  Volume: 308.125
  Hydrophobic surface: 331.123  Hydrophilic surface: 225.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.