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PUBCHEM-ZINC03716231

 MMsINC code: MMs03055455
Type: Neutral
Formula: C9H13ClN4
SMILES:   Clc1nc(N2CCCNCC2)ccn1
InChI:   InChI=1/C9H13ClN4/c10-9-12-4-2-8(13-9)14-6-1-3-11-5-7-14/h2,4,11H,1,3,5-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.684 g/mol  logS: -1.97999  SlogP: 0.9297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0780957  Sterimol/B1: 2.72354  Sterimol/B2: 2.96271  Sterimol/B3: 3.25911
  Sterimol/B4: 5.95901  Sterimol/L: 11.3969 
 
 Surface and Volume Properties
  Accessible surface: 394.438  Positive charged surface: 273.46  Negative charged surface: 120.979  Volume: 195.5
  Hydrophobic surface: 317.382  Hydrophilic surface: 77.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03055456
PUBCHEM-ZINC03716231