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NCID-ZINC00585630

 MMsINC code: MMs02217459
Type: Neutral
Formula: C19H11ClF3N5O5
SMILES:   Clc1cnc(Oc2ccc(NC(=O)NC(=O)c3ccccc3[N+](=O)[O-])cc2C(F)(F)F)
nc1
InChI:   InChI=1/C19H11ClF3N5O5/c20-10-8-24-18(25-9-10)33-15-6-5-11(7-13(15)19(21,22)23)26-17(30)27-16(29)12-3-1-2-4-14(12)28(31)32/h1-9H,(H2,26,27,29,30)

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Potential Energy
Epot(MMFF94)=117.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.774 g/mol  logS: -7.45178  SlogP: 5.1227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525956  Sterimol/B1: 3.49386  Sterimol/B2: 4.16972  Sterimol/B3: 5.01292
  Sterimol/B4: 5.58983  Sterimol/L: 20.3621 
 
 Surface and Volume Properties
  Accessible surface: 682.339  Positive charged surface: 298.367  Negative charged surface: 383.972  Volume: 363.25
  Hydrophobic surface: 424.231  Hydrophilic surface: 258.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.