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PUBCHEM-ZINC01414330

 MMsINC code: MMs02803115
Type: Neutral
Formula: C4H4IN3O
SMILES:   Ic1[nH]cnc1C(=O)N
InChI:   InChI=1/C4H4IN3O/c5-3-2(4(6)9)7-1-8-3/h1H,(H2,6,9)(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237 g/mol  logS: -1.69692  SlogP: 0.1132  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.33192e-07  Sterimol/B1: 2.33618  Sterimol/B2: 2.35545  Sterimol/B3: 2.36055
  Sterimol/B4: 6.51763  Sterimol/L: 9.0228 
 
 Surface and Volume Properties
  Accessible surface: 308.145  Positive charged surface: 162.524  Negative charged surface: 145.621  Volume: 131.5
  Hydrophobic surface: 170.438  Hydrophilic surface: 137.707
 
 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.