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NCID-ZINC04972505

 MMsINC code: MMs02421226
Type: Tautomer
Formula: C9H14N2
SMILES:   [nH]1ccc(C)c1C1NCCC1
InChI:   InChI=1/C9H14N2/c1-7-4-6-11-9(7)8-3-2-5-10-8/h4,6,8,10-11H,2-3,5H2,1H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.82731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -0.43437  SlogP: 1.84312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142847  Sterimol/B1: 1.969  Sterimol/B2: 2.72839  Sterimol/B3: 3.55769
  Sterimol/B4: 5.97419  Sterimol/L: 10.5581 
 
 Surface and Volume Properties
  Accessible surface: 359.24  Positive charged surface: 263.101  Negative charged surface: 96.1392  Volume: 165.25
  Hydrophobic surface: 283.455  Hydrophilic surface: 75.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02421225
NCID-ZINC04972505