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APOLLO-ZINC00164056

 MMsINC code: MMs00047441
Type: Neutral
Formula: C10H8ClN3
SMILES:   Clc1nnc(-c2ccccc2)c(N)c1
InChI:   InChI=1/C10H8ClN3/c11-9-6-8(12)10(14-13-9)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)=77.0821 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: 0.0458232  Sterimol/B1: 2.63222  Sterimol/B2: 2.66764  Sterimol/B3: 3.73414
  Sterimol/B4: 3.84858  Sterimol/L: 13.1964 
 
 Surface and Volume Properties
  Accessible surface: 393.549  Positive charged surface: 172.468  Negative charged surface: 217.809  Volume: 183.875
  Hydrophobic surface: 296.95  Hydrophilic surface: 96.599
 
 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.