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PUBCHEM-ZINC05931275

 MMsINC code: MMs03449791
Type: Neutral
Formula: C19H18N6
SMILES:   n1c(Nc2c(cccc2C)C)cc(nc1Nc1ccc(cc1)C#N)N
InChI:   InChI=1/C19H18N6/c1-12-4-3-5-13(2)18(12)24-17-10-16(21)23-19(25-17)22-15-8-6-14(11-20)7-9-15/h3-10H,1-2H3,(H4,21,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.395 g/mol  logS: -5.14539  SlogP: 4.03452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833033  Sterimol/B1: 2.2879  Sterimol/B2: 2.82698  Sterimol/B3: 5.19188
  Sterimol/B4: 6.2465  Sterimol/L: 18.5737 
 
 Surface and Volume Properties
  Accessible surface: 596.33  Positive charged surface: 364.973  Negative charged surface: 231.357  Volume: 325
  Hydrophobic surface: 381.271  Hydrophilic surface: 215.059
 
 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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Ions/Tautomers related molecules: no related molecules available.