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CHEMBRIDGE-ZINC00288664

 MMsINC code: MMs00601733
Type: Neutral
Formula: C12H10N4O3
SMILES:   O=C(N\N=C\c1[nH]ccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H10N4O3/c17-12(15-14-8-10-4-2-6-13-10)9-3-1-5-11(7-9)16(18)19/h1-8,13H,(H,15,17)/b14-8+

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Potential Energy
Epot(MMFF94)=89.6359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.237 g/mol  logS: -2.92452  SlogP: 1.6868  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.48957e-07  Sterimol/B1: 2.09756  Sterimol/B2: 2.09852  Sterimol/B3: 2.5494
  Sterimol/B4: 6.29436  Sterimol/L: 17.3219 
 
 Surface and Volume Properties
  Accessible surface: 480.983  Positive charged surface: 219.385  Negative charged surface: 261.598  Volume: 228.375
  Hydrophobic surface: 263.666  Hydrophilic surface: 217.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.