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IBS-ZINC01800430

 MMsINC code: MMs01775612
Type: Neutral
Formula: C19H17N3O5
SMILES:   Oc1c(cc([N+](=O)[O-])cc1C)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C19H17N3O5/c1-9-6-10(22(26)27)7-13(18(9)23)17-16-12(8-15(21-17)19(24)25)11-4-2-3-5-14(11)20-16/h2-7,15,17,20-21,23H,8H2,1H3,(H,24,25)/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -4.10456  SlogP: 2.87389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174475  Sterimol/B1: 3.12474  Sterimol/B2: 4.24397  Sterimol/B3: 5.97958
  Sterimol/B4: 8.71235  Sterimol/L: 13.485 
 
 Surface and Volume Properties
  Accessible surface: 586.911  Positive charged surface: 310.007  Negative charged surface: 270.942  Volume: 322.625
  Hydrophobic surface: 360.463  Hydrophilic surface: 226.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.