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NCID-ZINC01588496

 MMsINC code: MMs02244012
Type: Neutral
Formula: C12H15N3O4
SMILES:   O(C(=O)C)CN(N=Nc1ccc(cc1)C(OC)=O)C
InChI:   InChI=1/C12H15N3O4/c1-9(16)19-8-15(2)14-13-11-6-4-10(5-7-11)12(17)18-3/h4-7H,8H2,1-3H3/b14-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.269 g/mol  logS: -1.72945  SlogP: 1.9243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490259  Sterimol/B1: 2.22726  Sterimol/B2: 2.26063  Sterimol/B3: 4.55541
  Sterimol/B4: 7.45334  Sterimol/L: 14.8315 
 
 Surface and Volume Properties
  Accessible surface: 533.059  Positive charged surface: 381.442  Negative charged surface: 151.616  Volume: 250.625
  Hydrophobic surface: 444.454  Hydrophilic surface: 88.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.