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NCID-ZINC01872278

 MMsINC code: MMs02376745
Type: Neutral
Formula: C7H7IN2O4
SMILES:   IC=1C(=O)NC(=O)NC=1C(OCC)=O
InChI:   InChI=1/C7H7IN2O4/c1-2-14-6(12)4-3(8)5(11)10-7(13)9-4/h2H2,1H3,(H2,9,10,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.047 g/mol  logS: -3.32105  SlogP: 0.1444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178038  Sterimol/B1: 2.37517  Sterimol/B2: 2.37618  Sterimol/B3: 3.79406
  Sterimol/B4: 6.27602  Sterimol/L: 12.385 
 
 Surface and Volume Properties
  Accessible surface: 400.915  Positive charged surface: 209.615  Negative charged surface: 191.3  Volume: 184.25
  Hydrophobic surface: 204.746  Hydrophilic surface: 196.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.