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PUBCHEM-ZINC06158501

 MMsINC code: MMs03569580
Type: Ionized
Formula: C15H14N3O4-
SMILES:   O=C1NC(=NC(=O)C1(Cc1ccc(cc1)C(=O)[O-])CC=C)N
InChI:   InChI=1/C15H15N3O4/c1-2-7-15(12(21)17-14(16)18-13(15)22)8-9-3-5-10(6-4-9)11(19)20/h2-6H,1,7-8H2,(H,19,20)(H3,16,17,18,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.23128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.294 g/mol  logS: -3.42386  SlogP: -0.87383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186437  Sterimol/B1: 3.48087  Sterimol/B2: 4.1047  Sterimol/B3: 4.72622
  Sterimol/B4: 5.07896  Sterimol/L: 14.6469 
 
 Surface and Volume Properties
  Accessible surface: 494.011  Positive charged surface: 259.527  Negative charged surface: 234.484  Volume: 270
  Hydrophobic surface: 214.843  Hydrophilic surface: 279.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03569579
PUBCHEM-ZINC06158501