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PUBCHEM-ZINC03649502

 MMsINC code: MMs03033541
Type: Neutral
Formula: C4H5IN2O2
SMILES:   IC1CNC(=O)NC1=O
InChI:   InChI=1/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240 g/mol  logS: -1.94875  SlogP: 0.0493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13799  Sterimol/B1: 2.3728  Sterimol/B2: 2.55946  Sterimol/B3: 3.20099
  Sterimol/B4: 5.27491  Sterimol/L: 10.0914 
 
 Surface and Volume Properties
  Accessible surface: 303.977  Positive charged surface: 142.613  Negative charged surface: 161.364  Volume: 128.5
  Hydrophobic surface: 151.752  Hydrophilic surface: 152.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.