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CHEMBRIDGE-ZINC00614613

 MMsINC code: MMs00634042
Type: Neutral
Formula: C20H16N4O2
SMILES:   o1nc(cc1-c1ccccc1)C(=O)Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C20H16N4O2/c1-14-12-19(24(22-14)16-10-6-3-7-11-16)21-20(25)17-13-18(26-23-17)15-8-4-2-5-9-15/h2-13H,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.374 g/mol  logS: -5.32788  SlogP: 4.08802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105  Sterimol/B1: 2.19791  Sterimol/B2: 2.71147  Sterimol/B3: 2.84648
  Sterimol/B4: 10.1702  Sterimol/L: 17.8582 
 
 Surface and Volume Properties
  Accessible surface: 609.392  Positive charged surface: 312.562  Negative charged surface: 296.831  Volume: 326.25
  Hydrophobic surface: 534.939  Hydrophilic surface: 74.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.