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PUBCHEM-ZINC05997252

 MMsINC code: MMs03481244
Type: Ionized
Formula: C15H9N4O4-
SMILES:   Oc1[nH]c2c(cc(cc2)C(=O)[O-])c1N=NC(=O)c1cccnc1
InChI:   InChI=1/C15H10N4O4/c20-13(9-2-1-5-16-7-9)19-18-12-10-6-8(15(22)23)3-4-11(10)17-14(12)21/h1-7,17,21H,(H,22,23)/p-1/b19-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.261 g/mol  logS: -2.81995  SlogP: 1.5561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483528  Sterimol/B1: 3.36001  Sterimol/B2: 3.92195  Sterimol/B3: 4.57031
  Sterimol/B4: 5.69756  Sterimol/L: 15.9622 
 
 Surface and Volume Properties
  Accessible surface: 526.168  Positive charged surface: 258.412  Negative charged surface: 261.902  Volume: 264.5
  Hydrophobic surface: 314.67  Hydrophilic surface: 211.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs03481243
PUBCHEM-ZINC05997252