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ASINEX-ZINC00315120

 MMsINC code: MMs00116924
Type: Neutral
Formula: C12H9N3O3
SMILES:   O=C1N(O)C(=O)c2cc(N)cc3cc(N)cc1c23
InChI:   InChI=1/C12H9N3O3/c13-6-1-5-2-7(14)4-9-10(5)8(3-6)11(16)15(18)12(9)17/h1-4,18H,13-14H2

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Potential Energy
Epot(MMFF94)=77.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.222 g/mol  logS: -3.16375  SlogP: 0.9894  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.18449e-07  Sterimol/B1: 2.09708  Sterimol/B2: 2.09848  Sterimol/B3: 3.20847
  Sterimol/B4: 7.74924  Sterimol/L: 11.36 
 
 Surface and Volume Properties
  Accessible surface: 405.285  Positive charged surface: 232.395  Negative charged surface: 161.818  Volume: 207
  Hydrophobic surface: 155.988  Hydrophilic surface: 249.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.