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NCID-ZINC04715472

 MMsINC code: MMs02396543
Type: Neutral
Formula: C5H5ClN4O2
SMILES:   ClC=1N=CNC(=O)C=1N(N=O)C
InChI:   InChI=1/C5H5ClN4O2/c1-10(9-12)3-4(6)7-2-8-5(3)11/h2H,1H3,(H,7,8,11)

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Potential Energy
Epot(MMFF94)=48.2532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.574 g/mol  logS: -1.94876  SlogP: 0.2745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217579  Sterimol/B1: 2.1435  Sterimol/B2: 2.47688  Sterimol/B3: 2.82391
  Sterimol/B4: 5.96175  Sterimol/L: 10.243 
 
 Surface and Volume Properties
  Accessible surface: 321.602  Positive charged surface: 177.488  Negative charged surface: 144.114  Volume: 139.375
  Hydrophobic surface: 203.557  Hydrophilic surface: 118.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.