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PUBCHEM-ZINC03652153

 MMsINC code: MMs03034368
Type: Neutral
Formula: C4H7IN2O3
SMILES:   IC(CNC(=O)N)C(O)=O
InChI:   InChI=1/C4H7IN2O3/c5-2(3(8)9)1-7-4(6)10/h2H,1H2,(H,8,9)(H3,6,7,10)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-21.5443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.015 g/mol  logS: -1.51443  SlogP: -0.0372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651549  Sterimol/B1: 2.59542  Sterimol/B2: 2.96541  Sterimol/B3: 3.7638
  Sterimol/B4: 4.88587  Sterimol/L: 11.3593 
 
 Surface and Volume Properties
  Accessible surface: 345.51  Positive charged surface: 166.7  Negative charged surface: 178.81  Volume: 145.5
  Hydrophobic surface: 132.85  Hydrophilic surface: 212.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03034369
PUBCHEM-ZINC03652153