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PUBCHEM-ZINC03652153

 MMsINC code: MMs03034369
Type: Ionized
Formula: C4H6IN2O3-
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)/p-1/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-24.5931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.007 g/mol  logS: -1.77488  SlogP: -1.3719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136677  Sterimol/B1: 2.24681  Sterimol/B2: 3.59132  Sterimol/B3: 4.32318
  Sterimol/B4: 4.42174  Sterimol/L: 10.3276 
 
 Surface and Volume Properties
  Accessible surface: 334.73  Positive charged surface: 140.403  Negative charged surface: 194.327  Volume: 143.125
  Hydrophobic surface: 130.083  Hydrophilic surface: 204.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03034368
PUBCHEM-ZINC03652153