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APOLLO-ZINC00158567

 MMsINC code: MMs00044968
Type: Tautomer
Formula: C6H10N2
SMILES:   n1(cccc1CN)C
InChI:   InChI=1/C6H10N2/c1-8-4-2-3-6(8)5-7/h2-4H,5,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.69331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.16 g/mol  logS: 0.46005  SlogP: 1.1094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130421  Sterimol/B1: 1.969  Sterimol/B2: 2.55932  Sterimol/B3: 2.8035
  Sterimol/B4: 6.04623  Sterimol/L: 9.03591 
 
 Surface and Volume Properties
  Accessible surface: 302.286  Positive charged surface: 226.841  Negative charged surface: 75.4442  Volume: 123.625
  Hydrophobic surface: 207.772  Hydrophilic surface: 94.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00044967
APOLLO-ZINC00158567