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PUBCHEM-ZINC05543206

 MMsINC code: MMs03302697
Type: Neutral
Formula: C16H18N4O
SMILES:   OC(c1ccccc1C)(c1nccn1C)c1nccn1C
InChI:   InChI=1/C16H18N4O/c1-12-6-4-5-7-13(12)16(21,14-17-8-10-19(14)2)15-18-9-11-20(15)3/h4-11,21H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -1.82572  SlogP: 2.77612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.377956  Sterimol/B1: 2.24444  Sterimol/B2: 4.78443  Sterimol/B3: 5.98811
  Sterimol/B4: 6.30566  Sterimol/L: 11.9511 
 
 Surface and Volume Properties
  Accessible surface: 484.962  Positive charged surface: 358.674  Negative charged surface: 126.288  Volume: 279.5
  Hydrophobic surface: 421.515  Hydrophilic surface: 63.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.