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PUBCHEM-ZINC05486557

 MMsINC code: MMs03283266
Type: Neutral
Formula: C16H15N3O
SMILES:   OC(C1(n2nnc3c2cccc3)CC1)c1ccccc1
InChI:   InChI=1/C16H15N3O/c20-15(12-6-2-1-3-7-12)16(10-11-16)19-14-9-5-4-8-13(14)17-18-19/h1-9,15,20H,10-11H2/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.316 g/mol  logS: -3.16841  SlogP: 3.061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162216  Sterimol/B1: 2.92804  Sterimol/B2: 3.81626  Sterimol/B3: 4.04448
  Sterimol/B4: 7.07488  Sterimol/L: 13.5829 
 
 Surface and Volume Properties
  Accessible surface: 473.056  Positive charged surface: 241.966  Negative charged surface: 231.09  Volume: 260.875
  Hydrophobic surface: 360  Hydrophilic surface: 113.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.