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ASINEX-ZINC00089324

 MMsINC code: MMs00073068
Type: Neutral
Formula: C15H12N4
SMILES:   [nH]1c2c(nc1-c1cc3[nH]c(nc3cc1)C)cccc2
InChI:   InChI=1/C15H12N4/c1-9-16-13-7-6-10(8-14(13)17-9)15-18-11-4-2-3-5-12(11)19-15/h2-8H,1H3,(H,16,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.289 g/mol  logS: -4.90223  SlogP: 3.41462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00303789  Sterimol/B1: 2.09893  Sterimol/B2: 2.51193  Sterimol/B3: 3.55404
  Sterimol/B4: 5.32446  Sterimol/L: 16.5032 
 
 Surface and Volume Properties
  Accessible surface: 483.766  Positive charged surface: 280.354  Negative charged surface: 203.411  Volume: 238.625
  Hydrophobic surface: 400.326  Hydrophilic surface: 83.44
 
 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


MMs00073069
ASINEX-ZINC00089324