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ASINEX-ZINC00264549

 MMsINC code: MMs00102658
Type: Neutral
Formula: C12H14N2O2
SMILES:   Oc1n[nH]c(Cc2ccccc2)c1CCO
InChI:   InChI=1/C12H14N2O2/c15-7-6-10-11(13-14-12(10)16)8-9-4-2-1-3-5-9/h1-5,15H,6-8H2,(H2,13,14,16)

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Potential Energy
Epot(MMFF94)=44.6065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.55857  SlogP: 1.24084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186846  Sterimol/B1: 3.29488  Sterimol/B2: 3.38177  Sterimol/B3: 4.52191
  Sterimol/B4: 5.7541  Sterimol/L: 11.4602 
 
 Surface and Volume Properties
  Accessible surface: 432.499  Positive charged surface: 274.612  Negative charged surface: 157.887  Volume: 213.625
  Hydrophobic surface: 258.852  Hydrophilic surface: 173.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00102659
ASINEX-ZINC00264549