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PUBCHEM-ZINC05162084

 MMsINC code: MMs03217551
Type: Neutral
Formula: C16H15N5O4
SMILES:   O1C(CO)C(O)CC1n1c2N=Cn3c(nc4cc(O)ccc34)-c2nc1
InChI:   InChI=1/C16H15N5O4/c22-5-12-11(24)4-13(25-12)21-6-17-14-15(21)18-7-20-10-2-1-8(23)3-9(10)19-16(14)20/h1-3,6-7,11-13,22-24H,4-5H2/t11-,12+,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.327 g/mol  logS: -3.32621  SlogP: 0.8631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311063  Sterimol/B1: 2.92409  Sterimol/B2: 3.13161  Sterimol/B3: 3.50593
  Sterimol/B4: 4.74099  Sterimol/L: 18.172 
 
 Surface and Volume Properties
  Accessible surface: 558.459  Positive charged surface: 380.478  Negative charged surface: 177.981  Volume: 294.5
  Hydrophobic surface: 310.864  Hydrophilic surface: 247.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.