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IBS-ZINC00551658

 MMsINC code: MMs01754286
Type: Neutral
Formula: C10H14ClN3
SMILES:   Clc1ncnc(NC2CCCCC2)c1
InChI:   InChI=1/C10H14ClN3/c11-9-6-10(13-7-12-9)14-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.986559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.696 g/mol  logS: -2.91215  SlogP: 2.8746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1081  Sterimol/B1: 2.84467  Sterimol/B2: 3.78485  Sterimol/B3: 4.12814
  Sterimol/B4: 4.17084  Sterimol/L: 12.2398 
 
 Surface and Volume Properties
  Accessible surface: 409.788  Positive charged surface: 264.348  Negative charged surface: 145.44  Volume: 201.625
  Hydrophobic surface: 312.875  Hydrophilic surface: 96.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.