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ENAMINE-ZINC00167133

 MMsINC code: MMs01226014
Type: Tautomer
Formula: C7H10N2
SMILES:   n1cc(ccc1)CNC
InChI:   InChI=1/C7H10N2/c1-8-5-7-3-2-4-9-6-7/h2-4,6,8H,5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.171 g/mol  logS: 0.13276  SlogP: 1.0674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694477  Sterimol/B1: 2.42656  Sterimol/B2: 3.06556  Sterimol/B3: 3.34216
  Sterimol/B4: 3.88053  Sterimol/L: 10.8875 
 
 Surface and Volume Properties
  Accessible surface: 320.935  Positive charged surface: 259.467  Negative charged surface: 61.4676  Volume: 134.125
  Hydrophobic surface: 273.477  Hydrophilic surface: 47.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01226013
ENAMINE-ZINC00167133