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PUBCHEM-ZINC03204393

 MMsINC code: MMs03007680
Type: Neutral
Formula: C21H19N3O5
SMILES:   OC(=O)C1N(C(=O)CC)C(c2[nH]c3c(c2C1)cccc3)c1cc([N+](=O)[O-])c
cc1
InChI:   InChI=1/C21H19N3O5/c1-2-18(25)23-17(21(26)27)11-15-14-8-3-4-9-16(14)22-19(15)20(23)12-6-5-7-13(10-12)24(28)29/h3-10,17,20,22H,2,11H2,1H3,(H,26,27)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.81481  SlogP: 3.50887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270254  Sterimol/B1: 2.3459  Sterimol/B2: 3.13711  Sterimol/B3: 6.75734
  Sterimol/B4: 9.22188  Sterimol/L: 13.9014 
 
 Surface and Volume Properties
  Accessible surface: 614.984  Positive charged surface: 320.298  Negative charged surface: 288.462  Volume: 349.25
  Hydrophobic surface: 394.879  Hydrophilic surface: 220.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03007681
PUBCHEM-ZINC03204393