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ACDBLOCKS-ZINC04234690

 MMsINC code: MMs00001988
Type: Neutral
Formula: C9H8ClN3
SMILES:   Clc1cc(ccc1)-c1n[nH]c(N)c1
InChI:   InChI=1/C9H8ClN3/c10-7-3-1-2-6(4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)

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Potential Energy
Epot(MMFF94)=39.8373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.637 g/mol  logS: -2.98253  SlogP: 2.3123  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.11095e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09798  Sterimol/B3: 2.66543
  Sterimol/B4: 6.02387  Sterimol/L: 12.3241 
 
 Surface and Volume Properties
  Accessible surface: 379.132  Positive charged surface: 182.94  Negative charged surface: 196.192  Volume: 172.875
  Hydrophobic surface: 253.321  Hydrophilic surface: 125.811
 
 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.