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NCID-ZINC01663971

 MMsINC code: MMs02300282
Type: Neutral
Formula: C7H6Cl2N4
SMILES:   Clc1ncnc2n(cnc12)CCCl
InChI:   InChI=1/C7H6Cl2N4/c8-1-2-13-4-12-5-6(9)10-3-11-7(5)13/h3-4H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.059 g/mol  logS: -3.17678  SlogP: 1.9849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.07712  Sterimol/B1: 2.52988  Sterimol/B2: 2.64844  Sterimol/B3: 2.98183
  Sterimol/B4: 5.9028  Sterimol/L: 12.4018 
 
 Surface and Volume Properties
  Accessible surface: 379.206  Positive charged surface: 198.82  Negative charged surface: 180.386  Volume: 172.25
  Hydrophobic surface: 219.059  Hydrophilic surface: 160.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.