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ASINEX-ZINC00297306

 MMsINC code: MMs00112525
Type: Neutral
Formula: C12H9N5O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1-n1nc2cc(N)ccc2n1
InChI:   InChI=1/C12H9N5O3/c13-7-1-3-9-10(5-7)15-16(14-9)11-6-8(17(19)20)2-4-12(11)18/h1-6,18H,13H2

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Potential Energy
Epot(MMFF94)=95.9111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.236 g/mol  logS: -3.02369  SlogP: 1.6165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00166053  Sterimol/B1: 2.11132  Sterimol/B2: 2.21424  Sterimol/B3: 3.4589
  Sterimol/B4: 5.66926  Sterimol/L: 15.3515 
 
 Surface and Volume Properties
  Accessible surface: 463.432  Positive charged surface: 230.914  Negative charged surface: 232.518  Volume: 225.875
  Hydrophobic surface: 242.105  Hydrophilic surface: 221.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.