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PUBCHEM-ZINC05814133

 MMsINC code: MMs03395062
Type: Ionized
Formula: C16H13N6O2-
SMILES:   O=C([O-])c1ccc(NC=2N=C(N)C(=N)N(N=2)c2ccccc2)cc1
InChI:   InChI=1/C16H14N6O2/c17-13-14(18)22(12-4-2-1-3-5-12)21-16(20-13)19-11-8-6-10(7-9-11)15(23)24/h1-9,18H,(H,23,24)(H3,17,19,20,21)/p-1/b18-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.32 g/mol  logS: -4.69284  SlogP: 0.58767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00693132  Sterimol/B1: 2.26733  Sterimol/B2: 2.97501  Sterimol/B3: 3.26975
  Sterimol/B4: 7.2973  Sterimol/L: 17.7348 
 
 Surface and Volume Properties
  Accessible surface: 555.591  Positive charged surface: 297.534  Negative charged surface: 258.057  Volume: 294.375
  Hydrophobic surface: 315.391  Hydrophilic surface: 240.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03395061
PUBCHEM-ZINC05814133