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NCID-ZINC04353325

 MMsINC code: MMs02383705
Type: Neutral
Formula: C11H10N6O3
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)/b17-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.24 g/mol  logS: -2.55816  SlogP: 0.0408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000322233  Sterimol/B1: 2.10403  Sterimol/B2: 2.22207  Sterimol/B3: 2.6553
  Sterimol/B4: 6.05827  Sterimol/L: 16.4696 
 
 Surface and Volume Properties
  Accessible surface: 473.557  Positive charged surface: 296.359  Negative charged surface: 177.198  Volume: 229
  Hydrophobic surface: 156.275  Hydrophilic surface: 317.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02383706
NCID-ZINC04353325