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CHEMBRIDGE-ZINC01067100

 MMsINC code: MMs00657256
Type: Neutral
Formula: C20H15N5O
SMILES:   O(C)c1ccc(cc1)-c1c2c([nH]nc2-c2ccccc2)nc(N)c1C#N
InChI:   InChI=1/C20H15N5O/c1-26-14-9-7-12(8-10-14)16-15(11-21)19(22)23-20-17(16)18(24-25-20)13-5-3-2-4-6-13/h2-10H,1H3,(H3,22,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.374 g/mol  logS: -6.90153  SlogP: 3.75438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102669  Sterimol/B1: 2.52177  Sterimol/B2: 3.71671  Sterimol/B3: 4.40336
  Sterimol/B4: 7.34602  Sterimol/L: 14.2667 
 
 Surface and Volume Properties
  Accessible surface: 536.22  Positive charged surface: 351.437  Negative charged surface: 180.161  Volume: 316.75
  Hydrophobic surface: 325.007  Hydrophilic surface: 211.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.