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ASINEX-ZINC04300145

 MMsINC code: MMs00323485
Type: Tautomer
Formula: C18H12N4
SMILES:   [nH]1c2c(nc1/C(=C/c1c3c([nH]c1)cccc3)/C#N)cccc2
InChI:   InChI=1/C18H12N4/c19-10-12(18-21-16-7-3-4-8-17(16)22-18)9-13-11-20-15-6-2-1-5-14(13)15/h1-9,11,20H,(H,21,22)/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.322 g/mol  logS: -4.56054  SlogP: 4.10838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00558218  Sterimol/B1: 2.22353  Sterimol/B2: 2.5302  Sterimol/B3: 2.82294
  Sterimol/B4: 7.51157  Sterimol/L: 17.0886 
 
 Surface and Volume Properties
  Accessible surface: 518.751  Positive charged surface: 265.645  Negative charged surface: 248.53  Volume: 275.5
  Hydrophobic surface: 386.022  Hydrophilic surface: 132.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00323484
ASINEX-ZINC04300145