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IBS-ZINC05451314

 MMsINC code: MMs01948065
Type: Neutral
Formula: C18H19N5O2
SMILES:   O=C(NCCC(=O)NCCc1n2c(nn1)C=CC=C2)c1ccccc1
InChI:   InChI=1/C18H19N5O2/c24-17(10-12-20-18(25)14-6-2-1-3-7-14)19-11-9-16-22-21-15-8-4-5-13-23(15)16/h1-8,13H,9-12H2,(H,19,24)(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.383 g/mol  logS: -2.47181  SlogP: 1.25437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336031  Sterimol/B1: 3.366  Sterimol/B2: 3.67228  Sterimol/B3: 3.85872
  Sterimol/B4: 4.30836  Sterimol/L: 21.4388 
 
 Surface and Volume Properties
  Accessible surface: 628.404  Positive charged surface: 364.73  Negative charged surface: 263.673  Volume: 323.375
  Hydrophobic surface: 487.861  Hydrophilic surface: 140.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.