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NCID-ZINC04353325

 MMsINC code: MMs02383706
Type: Ionized
Formula: C11H9N6O3-
SMILES:   O=C1NC(=NC(N)=C1N=Nc1ccc(cc1)C(=O)[O-])N
InChI:   InChI=1/C11H10N6O3/c12-8-7(9(18)15-11(13)14-8)17-16-6-3-1-5(2-4-6)10(19)20/h1-4H,(H,19,20)(H5,12,13,14,15,18)/p-1/b17-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.80303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.232 g/mol  logS: -2.81861  SlogP: -1.2939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143123  Sterimol/B1: 2.32771  Sterimol/B2: 2.76027  Sterimol/B3: 3.02364
  Sterimol/B4: 5.66059  Sterimol/L: 16.168 
 
 Surface and Volume Properties
  Accessible surface: 473.209  Positive charged surface: 261.32  Negative charged surface: 211.889  Volume: 229
  Hydrophobic surface: 161.648  Hydrophilic surface: 311.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs02383705
NCID-ZINC04353325