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PUBCHEM-ZINC05704895

 MMsINC code: MMs03354154
Type: Neutral
Formula: C16H14ClN3O
SMILES:   Clc1ccccc1CNNC(=O)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C16H14ClN3O/c17-13-7-3-1-6-12(13)10-18-20-16(21)15-9-11-5-2-4-8-14(11)19-15/h1-9,18-19H,10H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.761 g/mol  logS: -4.17331  SlogP: 3.5223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340834  Sterimol/B1: 3.35082  Sterimol/B2: 3.80859  Sterimol/B3: 4.15757
  Sterimol/B4: 4.55252  Sterimol/L: 18.2521 
 
 Surface and Volume Properties
  Accessible surface: 540.729  Positive charged surface: 262.939  Negative charged surface: 272.226  Volume: 276.75
  Hydrophobic surface: 449.366  Hydrophilic surface: 91.363
 
 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.