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NCID-ZINC01674215

 MMsINC code: MMs02309877
Type: Neutral
Formula: C11H10ClN5
SMILES:   ClC1=NN\C(=N/N=C/c2ccccc2)\C(N)=C1
InChI:   InChI=1/C11H10ClN5/c12-10-6-9(13)11(17-15-10)16-14-7-8-4-2-1-3-5-8/h1-7H,(H2,13,15)(H,16,17)/b14-7+

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Potential Energy
Epot(MMFF94)=84.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.689 g/mol  logS: -3.63587  SlogP: 1.4171  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.75086e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09895  Sterimol/B3: 3.93919
  Sterimol/B4: 4.68509  Sterimol/L: 15.3083 
 
 Surface and Volume Properties
  Accessible surface: 464.911  Positive charged surface: 235.855  Negative charged surface: 229.056  Volume: 223.125
  Hydrophobic surface: 246.475  Hydrophilic surface: 218.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.