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MDPI-ZINC03844469

 MMsINC code: MMs02177730
Type: Neutral
Formula: C9H8ClN3
SMILES:   Clc1n(nnc1)Cc1ccccc1
InChI:   InChI=1/C9H8ClN3/c10-9-6-11-12-13(9)7-8-4-2-1-3-5-8/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.637 g/mol  logS: -2.04864  SlogP: 2.2462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155232  Sterimol/B1: 2.5344  Sterimol/B2: 4.01037  Sterimol/B3: 4.02751
  Sterimol/B4: 4.11651  Sterimol/L: 11.0526 
 
 Surface and Volume Properties
  Accessible surface: 371.734  Positive charged surface: 176.252  Negative charged surface: 195.482  Volume: 173
  Hydrophobic surface: 314.072  Hydrophilic surface: 57.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.