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PUBCHEM-ZINC00787949

 MMsINC code: MMs02738240
Type: Neutral
Formula: C21H19N7
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2N1CCN(CC1)c1ncccn1)C
InChI:   InChI=1/C21H19N7/c1-15-13-19(26-9-11-27(12-10-26)21-23-7-4-8-24-21)28-18-6-3-2-5-17(18)25-20(28)16(15)14-22/h2-8,13H,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.432 g/mol  logS: -4.7764  SlogP: 2.75758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682914  Sterimol/B1: 1.969  Sterimol/B2: 3.45068  Sterimol/B3: 3.72291
  Sterimol/B4: 10.5483  Sterimol/L: 16.9012 
 
 Surface and Volume Properties
  Accessible surface: 618.902  Positive charged surface: 422.736  Negative charged surface: 196.166  Volume: 355
  Hydrophobic surface: 480.793  Hydrophilic surface: 138.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.