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NCID-ZINC05501723

 MMsINC code: MMs02468851
Type: Neutral
Formula: C5H7IN2O2
SMILES:   ICCC1NC(=O)NC1=O
InChI:   InChI=1/C5H7IN2O2/c6-2-1-3-4(9)8-5(10)7-3/h3H,1-2H2,(H2,7,8,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-11.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.027 g/mol  logS: -2.15052  SlogP: 0.0195  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131663  Sterimol/B1: 3.16436  Sterimol/B2: 3.41565  Sterimol/B3: 3.55714
  Sterimol/B4: 4.16138  Sterimol/L: 10.7901 
 
 Surface and Volume Properties
  Accessible surface: 341.009  Positive charged surface: 155.739  Negative charged surface: 185.27  Volume: 146.375
  Hydrophobic surface: 179.349  Hydrophilic surface: 161.66
 
 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.