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NCID-ZINC02022785

 MMsINC code: MMs02377911
Type: Neutral
Formula: C8H12N2
SMILES:   N(C)c1cc(NC)ccc1
InChI:   InChI=1/C8H12N2/c1-9-7-4-3-5-8(6-7)10-2/h3-6,9-10H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -0.9778  SlogP: 1.77  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195982  Sterimol/B1: 2.37439  Sterimol/B2: 2.37567  Sterimol/B3: 3.2988
  Sterimol/B4: 4.60504  Sterimol/L: 11.9877 
 
 Surface and Volume Properties
  Accessible surface: 350.04  Positive charged surface: 278.928  Negative charged surface: 71.1119  Volume: 150.125
  Hydrophobic surface: 302.16  Hydrophilic surface: 47.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.