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CHEMBLOCK-ZINC00100712

 MMsINC code: MMs00497752
Type: Neutral
Formula: C12H10N2O4
SMILES:   Oc1ccc(cc1)\C=C\1/C(=O)N(C)C(=O)NC/1=O
InChI:   InChI=1/C12H10N2O4/c1-14-11(17)9(10(16)13-12(14)18)6-7-2-4-8(15)5-3-7/h2-6,15H,1H3,(H,13,16,18)/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.222 g/mol  logS: -2.34316  SlogP: 0.4838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449094  Sterimol/B1: 2.60554  Sterimol/B2: 3.01059  Sterimol/B3: 3.31174
  Sterimol/B4: 4.37757  Sterimol/L: 14.0009 
 
 Surface and Volume Properties
  Accessible surface: 432.501  Positive charged surface: 273.385  Negative charged surface: 159.115  Volume: 211.875
  Hydrophobic surface: 247.916  Hydrophilic surface: 184.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.