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PUBCHEM-ZINC00343453

 MMsINC code: MMs02659709
Type: Neutral
Formula: C9H12ClN3
SMILES:   Clc1ncnc(N2CCCCC2)c1
InChI:   InChI=1/C9H12ClN3/c10-8-6-9(12-7-11-8)13-4-2-1-3-5-13/h6-7H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.669 g/mol  logS: -2.32611  SlogP: 2.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782205  Sterimol/B1: 2.70021  Sterimol/B2: 3.14716  Sterimol/B3: 3.3424
  Sterimol/B4: 4.85547  Sterimol/L: 12.074 
 
 Surface and Volume Properties
  Accessible surface: 384.312  Positive charged surface: 255.165  Negative charged surface: 129.147  Volume: 182.625
  Hydrophobic surface: 307.568  Hydrophilic surface: 76.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.