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ASINEX-ZINC01228214

 MMsINC code: MMs00233246
Type: Neutral
Formula: C17H16N4
SMILES:   [nH]1c2cc(ccc2nc1Cc1[nH]c2c(n1)cc(cc2)C)C
InChI:   InChI=1/C17H16N4/c1-10-3-5-12-14(7-10)20-16(18-12)9-17-19-13-6-4-11(2)8-15(13)21-17/h3-8H,9H2,1-2H3,(H,18,20)(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.343 g/mol  logS: -4.63869  SlogP: 3.64681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698448  Sterimol/B1: 2.3141  Sterimol/B2: 2.74713  Sterimol/B3: 4.70342
  Sterimol/B4: 7.25046  Sterimol/L: 16.286 
 
 Surface and Volume Properties
  Accessible surface: 548.812  Positive charged surface: 344.261  Negative charged surface: 204.551  Volume: 273.125
  Hydrophobic surface: 452.258  Hydrophilic surface: 96.554
 
 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


MMs00233247
ASINEX-ZINC01228214