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CHEMBLOCK-ZINC00053453

 MMsINC code: MMs00490260
Type: Neutral
Formula: C10H8N4O3
SMILES:   O=C(Nc1ccccc1)c1n[nH]cc1[N+](=O)[O-]
InChI:   InChI=1/C10H8N4O3/c15-10(12-7-4-2-1-3-5-7)9-8(14(16)17)6-11-13-9/h1-6H,(H,11,13)(H,12,15)

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Potential Energy
Epot(MMFF94)=71.4199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.199 g/mol  logS: -2.73406  SlogP: 1.5702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212523  Sterimol/B1: 2.55859  Sterimol/B2: 2.59348  Sterimol/B3: 3.87524
  Sterimol/B4: 4.15946  Sterimol/L: 13.6165 
 
 Surface and Volume Properties
  Accessible surface: 418.774  Positive charged surface: 208.815  Negative charged surface: 209.959  Volume: 195.25
  Hydrophobic surface: 216.188  Hydrophilic surface: 202.586
 
 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.