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VITASM-ZINC04690006

 MMsINC code: MMs03956961
Type: Ionized
Formula: C13H10N7O3-
SMILES:   O=C/1N(N=C(C)\C\1=N\Nc1[nH]c(nn1)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C13H11N7O3/c1-7-9(15-17-13-14-10(12(22)23)16-18-13)11(21)20(19-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,22,23)(H2,14,16,17,18)/p-1/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.269 g/mol  logS: -3.3844  SlogP: -0.6412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0029693  Sterimol/B1: 2.1389  Sterimol/B2: 2.37311  Sterimol/B3: 2.38096
  Sterimol/B4: 8.71078  Sterimol/L: 17.5956 
 
 Surface and Volume Properties
  Accessible surface: 534.501  Positive charged surface: 258.075  Negative charged surface: 276.426  Volume: 265.125
  Hydrophobic surface: 284.158  Hydrophilic surface: 250.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:


MMs03956960
VITASM-ZINC04690006