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KEYORGANICS-ZINC00168697

 MMsINC code: MMs02093029
Type: Neutral
Formula: C13H10ClN3
SMILES:   Clc1ccc(cc1)-c1n2c(nc1)C(N)=CC=C2
InChI:   InChI=1/C13H10ClN3/c14-10-5-3-9(4-6-10)12-8-16-13-11(15)2-1-7-17(12)13/h1-8H,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.697 g/mol  logS: -3.5021  SlogP: 2.9874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00928885  Sterimol/B1: 2.14443  Sterimol/B2: 2.55403  Sterimol/B3: 2.72627
  Sterimol/B4: 6.38024  Sterimol/L: 14.6029 
 
 Surface and Volume Properties
  Accessible surface: 436.01  Positive charged surface: 221.719  Negative charged surface: 214.291  Volume: 222.25
  Hydrophobic surface: 357.562  Hydrophilic surface: 78.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02093030
KEYORGANICS-ZINC00168697