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CHEMBRIDGE-ZINC01473049

 MMsINC code: MMs00694474
Type: Tautomer
Formula: C13H18N2
SMILES:   n1c2c(n(C(C)C)c1CCC)cccc2
InChI:   InChI=1/C13H18N2/c1-4-7-13-14-11-8-5-6-9-12(11)15(13)10(2)3/h5-6,8-10H,4,7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -3.06229  SlogP: 3.66517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120521  Sterimol/B1: 3.17768  Sterimol/B2: 3.97615  Sterimol/B3: 4.18217
  Sterimol/B4: 5.78228  Sterimol/L: 12.6425 
 
 Surface and Volume Properties
  Accessible surface: 433.257  Positive charged surface: 281.303  Negative charged surface: 151.955  Volume: 224.25
  Hydrophobic surface: 346.102  Hydrophilic surface: 87.155
 
 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:


MMs00694473
CHEMBRIDGE-ZINC01473049