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PUBCHEM-ZINC06361018

 MMsINC code: MMs03686634
Type: Neutral
Formula: C12H11N5O3
SMILES:   O=C(N\N=C(/C)\c1cc([N+](=O)[O-])ccc1)c1[nH]ncc1
InChI:   InChI=1/C12H11N5O3/c1-8(9-3-2-4-10(7-9)17(19)20)14-16-12(18)11-5-6-13-15-11/h2-7H,1H3,(H,13,15)(H,16,18)/b14-8-

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Potential Energy
Epot(MMFF94)=98.0708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.252 g/mol  logS: -3.2235  SlogP: 1.4719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411048  Sterimol/B1: 2.35299  Sterimol/B2: 2.87952  Sterimol/B3: 3.46013
  Sterimol/B4: 7.6386  Sterimol/L: 14.6694 
 
 Surface and Volume Properties
  Accessible surface: 479.581  Positive charged surface: 234.136  Negative charged surface: 245.444  Volume: 237.125
  Hydrophobic surface: 280.337  Hydrophilic surface: 199.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.