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MAYBRIDGE-ZINC00090366

MMsINC code: MMs02130157

Type: Neutral
Formula: C16H19N3O
SMILES:   O=C1NC(=NC(CCC)=C1C(C=C)C)c1ncccc1
InChI:   InChI=1/C16H19N3O/c1-4-8-12-14(11(3)5-2)16(20)19-15(18-12)13-9-6-7-10-17-13/h5-7,9-11H,2,4,8H2,1,3H3,(H,18,19,20)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -3.88229  SlogP: 2.8343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876816  Sterimol/B1: 2.19986  Sterimol/B2: 3.855  Sterimol/B3: 4.12106
  Sterimol/B4: 8.20849  Sterimol/L: 14.3551 
 
 Surface and Volume Properties
  Accessible surface: 514.146  Positive charged surface: 339.419  Negative charged surface: 174.726  Volume: 277.75
  Hydrophobic surface: 359.669  Hydrophilic surface: 154.477
 
 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.