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PUBCHEM-ZINC00480134

 MMsINC code: MMs02689394
Type: Neutral
Formula: C7H9ClN4O
SMILES:   Clc1nc(NNC(=O)NC)ccc1
InChI:   InChI=1/C7H9ClN4O/c1-9-7(13)12-11-6-4-2-3-5(8)10-6/h2-4H,1H3,(H,10,11)(H2,9,12,13)

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Potential Energy
Epot(MMFF94)=20.4954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.629 g/mol  logS: -1.22415  SlogP: 0.9909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00727112  Sterimol/B1: 2.37463  Sterimol/B2: 2.37537  Sterimol/B3: 3.38395
  Sterimol/B4: 5.14904  Sterimol/L: 12.8198 
 
 Surface and Volume Properties
  Accessible surface: 400.766  Positive charged surface: 225.92  Negative charged surface: 174.846  Volume: 173.25
  Hydrophobic surface: 277.954  Hydrophilic surface: 122.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.