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PUBCHEM-ZINC06383119

 MMsINC code: MMs03698589
Type: Neutral
Formula: C19H16N6O3
SMILES:   OCC(NC(=O)c1nc2c(nc1)cccc2)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H16N6O3/c26-10-16(18(28)25-19-23-13-7-3-4-8-14(13)24-19)22-17(27)15-9-20-11-5-1-2-6-12(11)21-15/h1-9,16,26H,10H2,(H,22,27)(H2,23,24,25,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.376 g/mol  logS: -3.79846  SlogP: 1.2355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288479  Sterimol/B1: 2.79664  Sterimol/B2: 2.98931  Sterimol/B3: 4.50205
  Sterimol/B4: 7.65908  Sterimol/L: 19.5941 
 
 Surface and Volume Properties
  Accessible surface: 646.097  Positive charged surface: 395.513  Negative charged surface: 250.584  Volume: 333.625
  Hydrophobic surface: 424.477  Hydrophilic surface: 221.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.