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IBS-ZINC02214434

 MMsINC code: MMs01805074
Type: Neutral
Formula: C19H17FN4O5
SMILES:   Fc1ccc(NC(=O)CC2N(CCNC2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C19H17FN4O5/c20-13-3-5-14(6-4-13)22-17(25)11-16-18(26)21-9-10-23(16)19(27)12-1-7-15(8-2-12)24(28)29/h1-8,16H,9-11H2,(H,21,26)(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.366 g/mol  logS: -4.70999  SlogP: 1.7033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106656  Sterimol/B1: 3.18366  Sterimol/B2: 4.65474  Sterimol/B3: 5.20407
  Sterimol/B4: 8.79579  Sterimol/L: 14.3593 
 
 Surface and Volume Properties
  Accessible surface: 608.815  Positive charged surface: 317.773  Negative charged surface: 291.042  Volume: 338.875
  Hydrophobic surface: 407.302  Hydrophilic surface: 201.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.