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NCID-ZINC01701925

 MMsINC code: MMs02331339
Type: Neutral
Formula: C8H12N2
SMILES:   N(NC)Cc1ccccc1
InChI:   InChI=1/C8H12N2/c1-9-10-7-8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -0.6411  SlogP: 1.177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0889055  Sterimol/B1: 2.10778  Sterimol/B2: 3.47965  Sterimol/B3: 3.79781
  Sterimol/B4: 3.85369  Sterimol/L: 12.2578 
 
 Surface and Volume Properties
  Accessible surface: 359.003  Positive charged surface: 257.478  Negative charged surface: 101.525  Volume: 153.625
  Hydrophobic surface: 306.772  Hydrophilic surface: 52.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs02331340
NCID-ZINC01701925