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ACROSORGANICS-ZINC00164674

 MMsINC code: MMs00006244
Type: Tautomer
Formula: C7H10N2
SMILES:   n1ccc(N(C)C)cc1
InChI:   InChI=1/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9589 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: 0.0421748  Sterimol/B1: 2.36141  Sterimol/B2: 2.37997  Sterimol/B3: 2.5137
  Sterimol/B4: 4.89874  Sterimol/L: 9.28356 
 
 Surface and Volume Properties
  Accessible surface: 307.056  Positive charged surface: 264.603  Negative charged surface: 42.4528  Volume: 135.75
  Hydrophobic surface: 291.45  Hydrophilic surface: 15.606
 
 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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Parent related molecule:


MMs00006243
ACROSORGANICS-ZINC00164674