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NCID-ZINC01684961

 MMsINC code: MMs02318249
Type: Neutral
Formula: C16H14N4
SMILES:   [nH]1c2c(nc1-c1[nH]c3c(n1)cc(cc3)C)cc(cc2)C
InChI:   InChI=1/C16H14N4/c1-9-3-5-11-13(7-9)19-15(17-11)16-18-12-6-4-10(2)8-14(12)20-16/h3-8H,1-2H3,(H,17,19)(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.316 g/mol  logS: -6.11706  SlogP: 3.72304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0043498  Sterimol/B1: 2.10397  Sterimol/B2: 2.51224  Sterimol/B3: 3.52687
  Sterimol/B4: 5.18436  Sterimol/L: 17.592 
 
 Surface and Volume Properties
  Accessible surface: 519.195  Positive charged surface: 312.33  Negative charged surface: 206.865  Volume: 253.625
  Hydrophobic surface: 433.494  Hydrophilic surface: 85.701
 
 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


MMs02318250
NCID-ZINC01684961