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PUBCHEM-ZINC00029054

 MMsINC code: MMs02627241
Type: Neutral
Formula: C20H16N4O
SMILES:   Oc1cc(C)c(NC=2n3c(nc4c3cccc4)C(C#N)=C(C=2)C)cc1
InChI:   InChI=1/C20H16N4O/c1-12-10-19(22-16-8-7-14(25)9-13(16)2)24-18-6-4-3-5-17(18)23-20(24)15(12)11-21/h3-10,22,25H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.375 g/mol  logS: -4.89264  SlogP: 4.2715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192332  Sterimol/B1: 2.15239  Sterimol/B2: 2.83957  Sterimol/B3: 6.47301
  Sterimol/B4: 8.56109  Sterimol/L: 14.1352 
 
 Surface and Volume Properties
  Accessible surface: 553.612  Positive charged surface: 312.018  Negative charged surface: 241.594  Volume: 315.625
  Hydrophobic surface: 402.164  Hydrophilic surface: 151.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.