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PUBCHEM-ZINC06931962

 MMsINC code: MMs03905861
Type: Ionized
Formula: C14H14N3O4-
SMILES:   Oc1ccc(cc1)\C=C\1/N=C(N(CC(=O)[O-])C/1=O)C(N)C
InChI:   InChI=1/C14H15N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,19,20)/p-1/b11-6+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=54.5541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.283 g/mol  logS: -2.54022  SlogP: -0.9291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754756  Sterimol/B1: 2.40154  Sterimol/B2: 2.87293  Sterimol/B3: 4.48844
  Sterimol/B4: 6.57177  Sterimol/L: 14.9018 
 
 Surface and Volume Properties
  Accessible surface: 500.369  Positive charged surface: 287.404  Negative charged surface: 212.964  Volume: 256.25
  Hydrophobic surface: 273.814  Hydrophilic surface: 226.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03905860
PUBCHEM-ZINC06931962