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ENAMINE-ZINC06838055

 MMsINC code: MMs01702091
Type: Neutral
Formula: C17H13N3O5
SMILES:   O1c2c(cc([N+](=O)[O-])cc2CN2C=Nc3c(cccc3)C2=O)COC1
InChI:   InChI=1/C17H13N3O5/c21-17-14-3-1-2-4-15(14)18-9-19(17)7-11-5-13(20(22)23)6-12-8-24-10-25-16(11)12/h1-6,9H,7-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.307 g/mol  logS: -4.56079  SlogP: 3.3099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122036  Sterimol/B1: 2.98988  Sterimol/B2: 4.90136  Sterimol/B3: 5.2961
  Sterimol/B4: 6.22288  Sterimol/L: 13.9875 
 
 Surface and Volume Properties
  Accessible surface: 528.553  Positive charged surface: 302.533  Negative charged surface: 226.02  Volume: 290.125
  Hydrophobic surface: 336.246  Hydrophilic surface: 192.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.