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APOLLO-ZINC00161991

 MMsINC code: MMs00046484
Type: Tautomer
Formula: C7H10N2
SMILES:   n1ccc(cc1)CNC
InChI:   InChI=1/C7H10N2/c1-8-6-7-2-4-9-5-3-7/h2-5,8H,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.345 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: 0.0727512  Sterimol/B1: 2.4176  Sterimol/B2: 3.04908  Sterimol/B3: 3.58957
  Sterimol/B4: 3.65  Sterimol/L: 10.2755 
 
 Surface and Volume Properties
  Accessible surface: 322.457  Positive charged surface: 267.019  Negative charged surface: 55.4379  Volume: 134.25
  Hydrophobic surface: 275.219  Hydrophilic surface: 47.238
 
 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:


MMs00046483
APOLLO-ZINC00161991