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AURORAFEINCHEMIE-ZINC02551273

 MMsINC code: MMs00454118
Type: Neutral
Formula: C10H8ClN3
SMILES:   Clc1cc(nnc1-c1ccccc1)N
InChI:   InChI=1/C10H8ClN3/c11-8-6-9(12)13-14-10(8)7-4-2-1-3-5-7/h1-6H,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.648 g/mol  logS: -3.28117  SlogP: 2.3792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186351  Sterimol/B1: 2.41564  Sterimol/B2: 2.96683  Sterimol/B3: 3.61913
  Sterimol/B4: 4.507  Sterimol/L: 12.8337 
 
 Surface and Volume Properties
  Accessible surface: 385.255  Positive charged surface: 183.652  Negative charged surface: 197.74  Volume: 184.875
  Hydrophobic surface: 265.688  Hydrophilic surface: 119.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.