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CHEMBRIDGE-ZINC00072171

 MMsINC code: MMs00586079
Type: Neutral
Formula: C10H7IN2O3
SMILES:   Ic1cc(ccc1O)\C=C/1\NC(=O)NC\1=O
InChI:   InChI=1/C10H7IN2O3/c11-6-3-5(1-2-8(6)14)4-7-9(15)13-10(16)12-7/h1-4,14H,(H2,12,13,15,16)/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.081 g/mol  logS: -3.10932  SlogP: 1.1771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042032  Sterimol/B1: 2.097  Sterimol/B2: 3.08655  Sterimol/B3: 4.09616
  Sterimol/B4: 5.01465  Sterimol/L: 13.7806 
 
 Surface and Volume Properties
  Accessible surface: 420.409  Positive charged surface: 197.161  Negative charged surface: 223.248  Volume: 207.875
  Hydrophobic surface: 224.262  Hydrophilic surface: 196.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.