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PUBCHEM-ZINC05117234

 MMsINC code: MMs03204826
Type: Neutral
Formula: C12H10N4
SMILES:   n1ccn(c1)-c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C12H10N4/c1-2-12(16-8-6-14-10-16)4-3-11(1)15-7-5-13-9-15/h1-10H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.24 g/mol  logS: -2.02906  SlogP: 2.058  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.25527e-06  Sterimol/B1: 2.10133  Sterimol/B2: 2.1017  Sterimol/B3: 2.42019
  Sterimol/B4: 4.82581  Sterimol/L: 14.4922 
 
 Surface and Volume Properties
  Accessible surface: 407.669  Positive charged surface: 254.836  Negative charged surface: 152.833  Volume: 205
  Hydrophobic surface: 332.336  Hydrophilic surface: 75.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.