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CHEMDIV-ZINC03655276

 MMsINC code: MMs00914769
Type: Neutral
Formula: C20H16N4O2
SMILES:   o1cccc1CNc1nc(nn1C(=O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H16N4O2/c25-19(16-10-5-2-6-11-16)24-20(21-14-17-12-7-13-26-17)22-18(23-24)15-8-3-1-4-9-15/h1-13H,14H2,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.374 g/mol  logS: -6.63593  SlogP: 4.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229094  Sterimol/B1: 2.89338  Sterimol/B2: 3.02013  Sterimol/B3: 3.48047
  Sterimol/B4: 12.008  Sterimol/L: 15.9529 
 
 Surface and Volume Properties
  Accessible surface: 617.345  Positive charged surface: 322.195  Negative charged surface: 295.15  Volume: 328.125
  Hydrophobic surface: 530.008  Hydrophilic surface: 87.337
 
 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.