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PUBCHEM-ZINC02902766

 MMsINC code: MMs02956663
Type: Ionized
Formula: C14H16N3O5-
SMILES:   O(CCN/C(/O)=C\C(=O)N\N=C/c1ccc(cc1)C(=O)[O-])C
InChI:   InChI=1/C14H17N3O5/c1-22-7-6-15-12(18)8-13(19)17-16-9-10-2-4-11(5-3-10)14(20)21/h2-5,8-9,15,18H,6-7H2,1H3,(H,17,19)(H,20,21)/p-1/b12-8+,16-9-

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Potential Energy
Epot(MMFF94)=56.9227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.298 g/mol  logS: -2.14554  SlogP: -0.8644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384486  Sterimol/B1: 3.13014  Sterimol/B2: 3.44584  Sterimol/B3: 3.84
  Sterimol/B4: 6.25134  Sterimol/L: 18.0661 
 
 Surface and Volume Properties
  Accessible surface: 579.016  Positive charged surface: 372.493  Negative charged surface: 206.523  Volume: 281.25
  Hydrophobic surface: 357.422  Hydrophilic surface: 221.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02956645
PUBCHEM-ZINC02902766