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OTAVA-ZINC05009146

 MMsINC code: MMs02586397
Type: Neutral
Formula: C13H14N4O3
SMILES:   O=C1NC(=NN=C1)Nc1ccc(cc1)C(OCCC)=O
InChI:   InChI=1/C13H14N4O3/c1-2-7-20-12(19)9-3-5-10(6-4-9)15-13-16-11(18)8-14-17-13/h3-6,8H,2,7H2,1H3,(H2,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.28 g/mol  logS: -3.20906  SlogP: 1.1369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174797  Sterimol/B1: 2.50617  Sterimol/B2: 3.08414  Sterimol/B3: 3.62865
  Sterimol/B4: 4.11402  Sterimol/L: 18.515 
 
 Surface and Volume Properties
  Accessible surface: 516.991  Positive charged surface: 331.212  Negative charged surface: 185.779  Volume: 251.75
  Hydrophobic surface: 292.803  Hydrophilic surface: 224.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.