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CHEMSTAR-ZINC03158761

 MMsINC code: MMs01084828
Type: Tautomer
Formula: C14H19N3
SMILES:   n1c2c(n(CC)c1N1CCCCC1)cccc2
InChI:   InChI=1/C14H19N3/c1-2-17-13-9-5-4-8-12(13)15-14(17)16-10-6-3-7-11-16/h4-5,8-9H,2-3,6-7,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.327 g/mol  logS: -3.3091  SlogP: 3.3129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732259  Sterimol/B1: 2.47541  Sterimol/B2: 2.78353  Sterimol/B3: 3.55241
  Sterimol/B4: 7.52715  Sterimol/L: 13.7039 
 
 Surface and Volume Properties
  Accessible surface: 452.683  Positive charged surface: 325.889  Negative charged surface: 126.795  Volume: 242.125
  Hydrophobic surface: 401.597  Hydrophilic surface: 51.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01084827
CHEMSTAR-ZINC03158761