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PUBCHEM-ZINC02555318

 MMsINC code: MMs02900358
Type: Neutral
Formula: C7H10N2
SMILES:   Nc1cc(ccc1)CN
InChI:   InChI=1/C7H10N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,8-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.171 g/mol  logS: -0.77068  SlogP: 0.9939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663883  Sterimol/B1: 2.51942  Sterimol/B2: 2.66282  Sterimol/B3: 2.74128
  Sterimol/B4: 5.55663  Sterimol/L: 9.87521 
 
 Surface and Volume Properties
  Accessible surface: 315.949  Positive charged surface: 221.886  Negative charged surface: 94.0632  Volume: 132.5
  Hydrophobic surface: 181.966  Hydrophilic surface: 133.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02900359
PUBCHEM-ZINC02555318