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MAYBRIDGE-ZINC01048683

 MMsINC code: MMs02157609
Type: Neutral
Formula: C18H13N3O6
SMILES:   o1nc(-c2cc([N+](=O)[O-])ccc2)c(C(ONC(=O)c2ccccc2)=O)c1C
InChI:   InChI=1/C18H13N3O6/c1-11-15(18(23)27-20-17(22)12-6-3-2-4-7-12)16(19-26-11)13-8-5-9-14(10-13)21(24)25/h2-10H,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.317 g/mol  logS: -5.96415  SlogP: 3.06002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630901  Sterimol/B1: 2.33853  Sterimol/B2: 3.89184  Sterimol/B3: 3.94108
  Sterimol/B4: 10.1252  Sterimol/L: 17.2824 
 
 Surface and Volume Properties
  Accessible surface: 604.556  Positive charged surface: 246.235  Negative charged surface: 358.321  Volume: 315.625
  Hydrophobic surface: 421.411  Hydrophilic surface: 183.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.