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APOLLO-ZINC00163358

 MMsINC code: MMs00047122
Type: Neutral
Formula: C7H10N2
SMILES:   n1cc(N(C)C)ccc1
InChI:   InChI=1/C7H10N2/c1-9(2)7-4-3-5-8-6-7/h3-6H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.171 g/mol  logS: -0.05415  SlogP: 1.1476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379544  Sterimol/B1: 2.09327  Sterimol/B2: 2.37544  Sterimol/B3: 2.51605
  Sterimol/B4: 5.12834  Sterimol/L: 9.92248 
 
 Surface and Volume Properties
  Accessible surface: 309.219  Positive charged surface: 259.462  Negative charged surface: 49.7571  Volume: 134.625
  Hydrophobic surface: 292.98  Hydrophilic surface: 16.239
 
 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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Ions/Tautomers related molecules: no related molecules available.