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CHEMDIV-ZINC00198392

 MMsINC code: MMs00838084
Type: Neutral
Formula: C13H17N3O
SMILES:   OCC(NCc1ccccc1)Cc1nc[nH]c1
InChI:   InChI=1/C13H17N3O/c17-9-13(6-12-8-14-10-16-12)15-7-11-4-2-1-3-5-11/h1-5,8,10,13,15,17H,6-7,9H2,(H,14,16)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=44.0885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -1.50935  SlogP: 1.36927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120677  Sterimol/B1: 3.24783  Sterimol/B2: 3.81016  Sterimol/B3: 4.0521
  Sterimol/B4: 6.44641  Sterimol/L: 11.9261 
 
 Surface and Volume Properties
  Accessible surface: 474.988  Positive charged surface: 338.336  Negative charged surface: 136.653  Volume: 237.875
  Hydrophobic surface: 358.991  Hydrophilic surface: 115.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00838085
CHEMDIV-ZINC00198392