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IBS-ZINC05347961

 MMsINC code: MMs01942788
Type: Neutral
Formula: C17H15N3O4
SMILES:   o1c2ncnc(NCCCO)c2c(c1-c1occc1)-c1occc1
InChI:   InChI=1/C17H15N3O4/c21-7-3-6-18-16-14-13(11-4-1-8-22-11)15(12-5-2-9-23-12)24-17(14)20-10-19-16/h1-2,4-5,8-10,21H,3,6-7H2,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -6.56098  SlogP: 3.5371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262211  Sterimol/B1: 2.42233  Sterimol/B2: 2.86127  Sterimol/B3: 3.30874
  Sterimol/B4: 9.58417  Sterimol/L: 16.9279 
 
 Surface and Volume Properties
  Accessible surface: 564.377  Positive charged surface: 367.182  Negative charged surface: 191.147  Volume: 294.625
  Hydrophobic surface: 403.331  Hydrophilic surface: 161.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.