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PUBCHEM-ZINC01008978

 MMsINC code: MMs02755885
Type: Neutral
Formula: C7H5ClN4O2
SMILES:   Clc1nc2N(C)C(=O)NC(=O)c2nc1
InChI:   InChI=1/C7H5ClN4O2/c1-12-5-4(6(13)11-7(12)14)9-2-3(8)10-5/h2H,1H3,(H,11,13,14)

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Potential Energy
Epot(MMFF94)=30.5551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.596 g/mol  logS: -0.82536  SlogP: 0.4296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187822  Sterimol/B1: 2.09805  Sterimol/B2: 2.09896  Sterimol/B3: 2.5131
  Sterimol/B4: 7.04148  Sterimol/L: 10.6959 
 
 Surface and Volume Properties
  Accessible surface: 359.792  Positive charged surface: 203.285  Negative charged surface: 156.507  Volume: 162.5
  Hydrophobic surface: 189.729  Hydrophilic surface: 170.063
 
 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.