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NCID-ZINC01586113

 MMsINC code: MMs02242319
Type: Neutral
Formula: C6H7IN4O2
SMILES:   IC1=CNC(=O)N=C1NC(=O)NC
InChI:   InChI=1/C6H7IN4O2/c1-8-5(12)10-4-3(7)2-9-6(13)11-4/h2H,1H3,(H3,8,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-1.89084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.052 g/mol  logS: -2.61017  SlogP: 0.4224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00964835  Sterimol/B1: 2.37483  Sterimol/B2: 2.37528  Sterimol/B3: 4.09522
  Sterimol/B4: 5.988  Sterimol/L: 11.8682 
 
 Surface and Volume Properties
  Accessible surface: 381.339  Positive charged surface: 204.291  Negative charged surface: 177.047  Volume: 177.875
  Hydrophobic surface: 221.22  Hydrophilic surface: 160.119
 
 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.