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NCID-ZINC01749480

 MMsINC code: MMs02361719
Type: Neutral
Formula: C15H17N3O2
SMILES:   O(CCOc1ccc(N)cc1)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C15H17N3O2/c16-12-3-7-14(8-4-12)20-10-9-19-13-5-1-11(2-6-13)15(17)18/h1-8H,9-10,16H2,(H3,17,18)

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Potential Energy
Epot(MMFF94)=75.6629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -3.45374  SlogP: 2.01067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277686  Sterimol/B1: 2.25091  Sterimol/B2: 2.37295  Sterimol/B3: 3.86223
  Sterimol/B4: 4.98123  Sterimol/L: 18.634 
 
 Surface and Volume Properties
  Accessible surface: 529.928  Positive charged surface: 341.751  Negative charged surface: 188.177  Volume: 265.25
  Hydrophobic surface: 347.661  Hydrophilic surface: 182.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02361720
NCID-ZINC01749480