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CHEMBLOCK-ZINC04709920

 MMsINC code: MMs00572075
Type: Neutral
Formula: C20H13N5O2
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)Nc1nc2c(cc1C#N)cccc2)C
InChI:   InChI=1/C20H13N5O2/c1-25-20(27)15-8-4-3-7-14(15)17(24-25)19(26)23-18-13(11-21)10-12-6-2-5-9-16(12)22-18/h2-10H,1H3,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.357 g/mol  logS: -5.33262  SlogP: 2.53488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00236978  Sterimol/B1: 2.0998  Sterimol/B2: 2.51312  Sterimol/B3: 3.20975
  Sterimol/B4: 8.89014  Sterimol/L: 16.5038 
 
 Surface and Volume Properties
  Accessible surface: 590.49  Positive charged surface: 341.666  Negative charged surface: 243.506  Volume: 325.375
  Hydrophobic surface: 422.464  Hydrophilic surface: 168.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.