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IBS-ZINC04598841

 MMsINC code: MMs01887183
Type: Ionized
Formula: C19H16N5O5-
SMILES:   O(C)c1ccc(cc1Cn1ncc([N+](=O)[O-])c1)\C=N\Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C19H17N5O5/c1-29-18-7-6-13(8-14(18)11-23-12-15(10-21-23)24(27)28)9-20-22-17-5-3-2-4-16(17)19(25)26/h2-10,12,22H,11H2,1H3,(H,25,26)/p-1/b20-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.367 g/mol  logS: -4.17532  SlogP: 1.9241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631649  Sterimol/B1: 2.44671  Sterimol/B2: 4.16958  Sterimol/B3: 4.17325
  Sterimol/B4: 9.90173  Sterimol/L: 17.1368 
 
 Surface and Volume Properties
  Accessible surface: 655.657  Positive charged surface: 365.228  Negative charged surface: 290.429  Volume: 349
  Hydrophobic surface: 427.265  Hydrophilic surface: 228.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01887182
IBS-ZINC04598841