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CHEMBRIDGE-ZINC00439891

 MMsINC code: MMs00615769
Type: Neutral
Formula: C14H10N2O2
SMILES:   O=C1c2c(cccc2)C(=O)c2nc3n(c12)CCC3
InChI:   InChI=1/C14H10N2O2/c17-13-8-4-1-2-5-9(8)14(18)12-11(13)15-10-6-3-7-16(10)12/h1-2,4-5H,3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.246 g/mol  logS: -2.90653  SlogP: 1.87107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173081  Sterimol/B1: 2.65748  Sterimol/B2: 2.82162  Sterimol/B3: 4.35036
  Sterimol/B4: 4.39984  Sterimol/L: 13.7021 
 
 Surface and Volume Properties
  Accessible surface: 430.315  Positive charged surface: 265.798  Negative charged surface: 164.517  Volume: 217.375
  Hydrophobic surface: 329.155  Hydrophilic surface: 101.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.