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NCID-ZINC01617770

 MMsINC code: MMs02266787
Type: Neutral
Formula: C19H14ClN5O5
SMILES:   Clc1cnc(Oc2ccc(NC(=O)NC(=O)c3ccccc3[N+](=O)[O-])cc2C)nc1
InChI:   InChI=1/C19H14ClN5O5/c1-11-8-13(6-7-16(11)30-19-21-9-12(20)10-22-19)23-18(27)24-17(26)14-4-2-3-5-15(14)25(28)29/h2-10H,1H3,(H2,23,24,26,27)

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Potential Energy
Epot(MMFF94)=111.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.804 g/mol  logS: -6.5557  SlogP: 4.10082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438289  Sterimol/B1: 2.19244  Sterimol/B2: 2.76949  Sterimol/B3: 5.6256
  Sterimol/B4: 6.67086  Sterimol/L: 20.9706 
 
 Surface and Volume Properties
  Accessible surface: 665.363  Positive charged surface: 342.805  Negative charged surface: 322.558  Volume: 354.375
  Hydrophobic surface: 491.472  Hydrophilic surface: 173.891
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.