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CHEMDIV-ZINC06733039

 MMsINC code: MMs01004549
Type: Tautomer
Formula: C16H12N4O3
SMILES:   O1c2c(C=C(c3nc4-c(n3)c[nH]cc4)C1=O)c(cnc2C)CO
InChI:   InChI=1/C16H12N4O3/c1-8-14-10(9(7-21)5-18-8)4-11(16(22)23-14)15-19-12-2-3-17-6-13(12)20-15/h2-6,17,21H,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.297 g/mol  logS: -2.36814  SlogP: 1.83122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00932902  Sterimol/B1: 2.16164  Sterimol/B2: 2.52735  Sterimol/B3: 2.79135
  Sterimol/B4: 8.54268  Sterimol/L: 15.4532 
 
 Surface and Volume Properties
  Accessible surface: 520.599  Positive charged surface: 322.951  Negative charged surface: 197.648  Volume: 273
  Hydrophobic surface: 345.937  Hydrophilic surface: 174.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01004548
CHEMDIV-ZINC06733039