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PUBCHEM-ZINC05890592

 MMsINC code: MMs03431477
Type: Neutral
Formula: C16H19N3O
SMILES:   O=C(NC1C=2C(NC(=CC=2)C)C2=NC(C=CC2=C1)C)C
InChI:   InChI=1/C16H19N3O/c1-9-4-6-12-8-14(19-11(3)20)13-7-5-10(2)18-16(13)15(12)17-9/h4-9,14,16,18H,1-3H3,(H,19,20)/t9-,14-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -2.85263  SlogP: 1.6324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124267  Sterimol/B1: 3.11336  Sterimol/B2: 3.70957  Sterimol/B3: 3.80521
  Sterimol/B4: 8.1271  Sterimol/L: 13.3985 
 
 Surface and Volume Properties
  Accessible surface: 516.502  Positive charged surface: 337.311  Negative charged surface: 179.191  Volume: 272.375
  Hydrophobic surface: 401.489  Hydrophilic surface: 115.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.