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CHEMBRIDGE-ZINC04737178

 MMsINC code: MMs00781315
Type: Neutral
Formula: C10H10N4O2
SMILES:   O=[N+]([O-])c1ccc(N\N=C\CCC#N)cc1
InChI:   InChI=1/C10H10N4O2/c11-7-1-2-8-12-13-9-3-5-10(6-4-9)14(15)16/h3-6,8,13H,1-2H2/b12-8+

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Potential Energy
Epot(MMFF94)=56.3417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.216 g/mol  logS: -2.17045  SlogP: 2.29628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190164  Sterimol/B1: 2.54974  Sterimol/B2: 2.98126  Sterimol/B3: 3.03937
  Sterimol/B4: 5.40342  Sterimol/L: 16.4166 
 
 Surface and Volume Properties
  Accessible surface: 449.728  Positive charged surface: 239.557  Negative charged surface: 210.171  Volume: 200.75
  Hydrophobic surface: 244.821  Hydrophilic surface: 204.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.