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AURORAFEINCHEMIE-ZINC06732268

 MMsINC code: MMs00480347
Type: Neutral
Formula: C15H15N3O2
SMILES:   OC(=O)c1cccnc1N1CCCC1c1ncccc1
InChI:   InChI=1/C15H15N3O2/c19-15(20)11-5-3-9-17-14(11)18-10-4-7-13(18)12-6-1-2-8-16-12/h1-3,5-6,8-9,13H,4,7,10H2,(H,19,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -1.54987  SlogP: 2.6118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365521  Sterimol/B1: 2.74262  Sterimol/B2: 3.20608  Sterimol/B3: 5.48848
  Sterimol/B4: 6.80041  Sterimol/L: 11.5342 
 
 Surface and Volume Properties
  Accessible surface: 482.056  Positive charged surface: 345.067  Negative charged surface: 136.989  Volume: 255.375
  Hydrophobic surface: 400.529  Hydrophilic surface: 81.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.