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CHEMBLOCK-ZINC00128616

 MMsINC code: MMs00500734
Type: Neutral
Formula: C13H10ClN3
SMILES:   Clc1ccc(cc1)-c1nc2n(c1)C=CC=C2N
InChI:   InChI=1/C13H10ClN3/c14-10-5-3-9(4-6-10)12-8-17-7-1-2-11(15)13(17)16-12/h1-8H,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3772 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: 4.49745e-07  Sterimol/B1: 2.09765  Sterimol/B2: 2.10319  Sterimol/B3: 3.13222
  Sterimol/B4: 5.51836  Sterimol/L: 14.9776 
 
 Surface and Volume Properties
  Accessible surface: 451.345  Positive charged surface: 219.379  Negative charged surface: 231.966  Volume: 224.125
  Hydrophobic surface: 368.463  Hydrophilic surface: 82.882
 
 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


MMs00500735
CHEMBLOCK-ZINC00128616