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ENAMINE-ZINC03457881

 MMsINC code: MMs01455230
Type: Neutral
Formula: C10H9ClN4O
SMILES:   Clc1cc(-n2ncc(C(=O)N)c2N)ccc1
InChI:   InChI=1/C10H9ClN4O/c11-6-2-1-3-7(4-6)15-9(12)8(5-14-15)10(13)16/h1-5H,12H2,(H2,13,16)

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Potential Energy
Epot(MMFF94)=64.3836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.662 g/mol  logS: -2.55734  SlogP: 1.2068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221436  Sterimol/B1: 2.097  Sterimol/B2: 2.59184  Sterimol/B3: 3.27905
  Sterimol/B4: 5.8134  Sterimol/L: 13.4714 
 
 Surface and Volume Properties
  Accessible surface: 419.293  Positive charged surface: 204.072  Negative charged surface: 215.221  Volume: 201.375
  Hydrophobic surface: 264.281  Hydrophilic surface: 155.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.