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PUBCHEM-ZINC05933749

 MMsINC code: MMs03451642
Type: Neutral
Formula: C15H11N5O
SMILES:   O=C1Nc2c(nccc2C#N)N(c2ncccc12)C1CC1
InChI:   InChI=1/C15H11N5O/c16-8-9-5-7-18-14-12(9)19-15(21)11-2-1-6-17-13(11)20(14)10-3-4-10/h1-2,5-7,10H,3-4H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.287 g/mol  logS: -2.47019  SlogP: 2.21448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221932  Sterimol/B1: 2.53362  Sterimol/B2: 2.77771  Sterimol/B3: 4.91295
  Sterimol/B4: 7.64489  Sterimol/L: 11.9438 
 
 Surface and Volume Properties
  Accessible surface: 479.261  Positive charged surface: 296.91  Negative charged surface: 182.351  Volume: 254.75
  Hydrophobic surface: 298.145  Hydrophilic surface: 181.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.