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PUBCHEM-ZINC05855831

 MMsINC code: MMs03419566
Type: Neutral
Formula: C16H16FN5O4
SMILES:   Fc1cc(N2CC(OC2=O)CNC(=O)C)ccc1C(=O)Nc1[nH]ccn1
InChI:   InChI=1/C16H16FN5O4/c1-9(23)20-7-11-8-22(16(25)26-11)10-2-3-12(13(17)6-10)14(24)21-15-18-4-5-19-15/h2-6,11H,7-8H2,1H3,(H,20,23)(H2,18,19,21,24)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.333 g/mol  logS: -3.3575  SlogP: 1.2624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195624  Sterimol/B1: 2.81969  Sterimol/B2: 3.53244  Sterimol/B3: 4.18025
  Sterimol/B4: 4.29203  Sterimol/L: 21.0554 
 
 Surface and Volume Properties
  Accessible surface: 598.695  Positive charged surface: 377.858  Negative charged surface: 220.836  Volume: 309.375
  Hydrophobic surface: 371.645  Hydrophilic surface: 227.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.