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PUBCHEM-ZINC02562379

 MMsINC code: MMs02901537
Type: Neutral
Formula: C10H12N2O
SMILES:   Oc1cc2[nH]cc(c2cc1)CCN
InChI:   InChI=1/C10H12N2O/c11-4-3-7-6-12-10-5-8(13)1-2-9(7)10/h1-2,5-6,12-13H,3-4,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.219 g/mol  logS: -1.03922  SlogP: 1.37467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534753  Sterimol/B1: 2.52863  Sterimol/B2: 2.76068  Sterimol/B3: 2.81792
  Sterimol/B4: 6.07282  Sterimol/L: 12.3675 
 
 Surface and Volume Properties
  Accessible surface: 384.811  Positive charged surface: 261.491  Negative charged surface: 118.036  Volume: 176.375
  Hydrophobic surface: 218.298  Hydrophilic surface: 166.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02901538
PUBCHEM-ZINC02562379