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KEYORGANICS-ZINC04042344

 MMsINC code: MMs02118339
Type: Ionized
Formula: C15H14N3O4-
SMILES:   O(C)c1ccc(cc1)CN1CCn2nc(cc2C1=O)C(=O)[O-]
InChI:   InChI=1/C15H15N3O4/c1-22-11-4-2-10(3-5-11)9-17-6-7-18-13(14(17)19)8-12(16-18)15(20)21/h2-5,8H,6-7,9H2,1H3,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.294 g/mol  logS: -2.25788  SlogP: 0.444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942425  Sterimol/B1: 2.56858  Sterimol/B2: 3.59958  Sterimol/B3: 4.71074
  Sterimol/B4: 5.45828  Sterimol/L: 16.8948 
 
 Surface and Volume Properties
  Accessible surface: 526.171  Positive charged surface: 324.711  Negative charged surface: 201.46  Volume: 272.375
  Hydrophobic surface: 357.432  Hydrophilic surface: 168.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02118338
KEYORGANICS-ZINC04042344