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PUBCHEM-ZINC06694753

 MMsINC code: MMs03842913
Type: Neutral
Formula: C15H14N6O3
SMILES:   OCC(NC(=O)c1nccnc1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C15H14N6O3/c22-8-12(18-13(23)11-7-16-5-6-17-11)14(24)21-15-19-9-3-1-2-4-10(9)20-15/h1-7,12,22H,8H2,(H,18,23)(H2,19,20,21,24)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.316 g/mol  logS: -1.98298  SlogP: 0.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032162  Sterimol/B1: 2.80321  Sterimol/B2: 3.0684  Sterimol/B3: 4.00936
  Sterimol/B4: 6.62176  Sterimol/L: 18.2315 
 
 Surface and Volume Properties
  Accessible surface: 577.554  Positive charged surface: 395.009  Negative charged surface: 182.546  Volume: 286.125
  Hydrophobic surface: 365.534  Hydrophilic surface: 212.02
 
 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.