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ENAMINE-ZINC06510673

 MMsINC code: MMs01667208
Type: Ionized
Formula: C20H15N4O5-
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(=O)[O-])/C(/CC2)=C/c1cc([N+](=O)[O-])
c(NC)cc1
InChI:   InChI=1/C20H16N4O5/c1-21-15-5-2-11(9-17(15)24(28)29)8-12-6-7-23-18(12)22-16-10-13(20(26)27)3-4-14(16)19(23)25/h2-5,8-10,21H,6-7H2,1H3,(H,26,27)/p-1/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.363 g/mol  logS: -5.21607  SlogP: 1.9731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047035  Sterimol/B1: 2.50834  Sterimol/B2: 4.8531  Sterimol/B3: 5.72396
  Sterimol/B4: 5.73556  Sterimol/L: 19.6535 
 
 Surface and Volume Properties
  Accessible surface: 625.539  Positive charged surface: 347.68  Negative charged surface: 277.859  Volume: 339
  Hydrophobic surface: 395.148  Hydrophilic surface: 230.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01667207
ENAMINE-ZINC06510673