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ASINEX-ZINC00097949

 MMsINC code: MMs00074349
Type: Neutral
Formula: C14H10N4
SMILES:   [nH]1c2c(nc1-c1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C14H10N4/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-8H,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.262 g/mol  logS: -5.16922  SlogP: 3.1062  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.13003e-07  Sterimol/B1: 2.09722  Sterimol/B2: 2.09825  Sterimol/B3: 3.40003
  Sterimol/B4: 4.61086  Sterimol/L: 15.3385 
 
 Surface and Volume Properties
  Accessible surface: 463.684  Positive charged surface: 259.702  Negative charged surface: 203.983  Volume: 223.25
  Hydrophobic surface: 376.363  Hydrophilic surface: 87.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00074350
ASINEX-ZINC00097949