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IBS-ZINC02271648

 MMsINC code: MMs01820351
Type: Neutral
Formula: C14H17N3O3
SMILES:   OC=1c2c(N(CCCC)C(=O)C=1C(=O)NN)cccc2
InChI:   InChI=1/C14H17N3O3/c1-2-3-8-17-10-7-5-4-6-9(10)12(18)11(14(17)20)13(19)16-15/h4-7,18H,2-3,8,15H2,1H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -3.09556  SlogP: 1.0923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683566  Sterimol/B1: 2.3074  Sterimol/B2: 2.88706  Sterimol/B3: 3.9725
  Sterimol/B4: 8.20303  Sterimol/L: 14.3082 
 
 Surface and Volume Properties
  Accessible surface: 499.558  Positive charged surface: 315.996  Negative charged surface: 183.562  Volume: 260
  Hydrophobic surface: 290.442  Hydrophilic surface: 209.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.