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ENAMINE-ZINC03260061

 MMsINC code: MMs01336182
Type: Neutral
Formula: C11H12N4O
SMILES:   Oc1n[nH]c(-c2ccccc2)c1C(NN)=C
InChI:   InChI=1/C11H12N4O/c1-7(13-12)9-10(14-15-11(9)16)8-5-3-2-4-6-8/h2-6,13H,1,12H2,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=70.1307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.244 g/mol  logS: -2.37204  SlogP: 1.2163  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131155  Sterimol/B1: 2.16138  Sterimol/B2: 3.55971  Sterimol/B3: 4.57436
  Sterimol/B4: 5.94601  Sterimol/L: 11.2288 
 
 Surface and Volume Properties
  Accessible surface: 419.902  Positive charged surface: 249.107  Negative charged surface: 170.795  Volume: 207
  Hydrophobic surface: 194.555  Hydrophilic surface: 225.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01336183
ENAMINE-ZINC03260061