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PUBCHEM-ZINC05997252

 MMsINC code: MMs03481243
Type: Neutral
Formula: C15H10N4O4
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)/b19-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.269 g/mol  logS: -2.5595  SlogP: 2.8908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00104062  Sterimol/B1: 2.10804  Sterimol/B2: 2.16115  Sterimol/B3: 3.70642
  Sterimol/B4: 5.85233  Sterimol/L: 17.3421 
 
 Surface and Volume Properties
  Accessible surface: 523.95  Positive charged surface: 298.485  Negative charged surface: 219.925  Volume: 263
  Hydrophobic surface: 305.047  Hydrophilic surface: 218.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03481244
PUBCHEM-ZINC05997252