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NCID-ZINC01617771

MMsINC code: MMs02266788

Type: Neutral
Formula: C20H16ClN5O5
SMILES:   Clc1cnc(Oc2cc(NC(=O)NC(=O)c3ccccc3[N+](=O)[O-])ccc2CC)nc1
InChI:   InChI=1/C20H16ClN5O5/c1-2-12-7-8-14(9-17(12)31-20-22-10-13(21)11-23-20)24-19(28)25-18(27)15-5-3-4-6-16(15)26(29)30/h3-11H,2H2,1H3,(H2,24,25,27,28)

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Potential Energy
Epot(MMFF94)=112.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.831 g/mol  logS: -7.07092  SlogP: 4.35477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678168  Sterimol/B1: 2.43459  Sterimol/B2: 3.10001  Sterimol/B3: 4.90149
  Sterimol/B4: 9.70042  Sterimol/L: 18.3506 
 
 Surface and Volume Properties
  Accessible surface: 688.677  Positive charged surface: 362.797  Negative charged surface: 325.88  Volume: 372.125
  Hydrophobic surface: 494.144  Hydrophilic surface: 194.533
 
 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.