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PUBCHEM-ZINC06080318

 MMsINC code: MMs03533040
Type: Tautomer
Formula: C14H16N4O4
SMILES:   OC1=CC(=O)C(C=C1NNc1ncccc1)CC(N)C(O)=O
InChI:   InChI=1/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.306 g/mol  logS: -0.62709  SlogP: 0.3248  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.05492  Sterimol/B1: 2.61085  Sterimol/B2: 3.35835  Sterimol/B3: 4.11856
  Sterimol/B4: 7.48235  Sterimol/L: 15.7916 
 
 Surface and Volume Properties
  Accessible surface: 534.397  Positive charged surface: 336.832  Negative charged surface: 197.565  Volume: 269.5
  Hydrophobic surface: 269.745  Hydrophilic surface: 264.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03533039
PUBCHEM-ZINC06080318