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NCID-ZINC05665006

 MMsINC code: MMs02485538
Type: Neutral
Formula: C13H12ClN3O7
SMILES:   ClC1=NOC(C1)C(NC(OCc1ccc([N+](=O)[O-])cc1)=O)C(O)=O
InChI:   InChI=1/C13H12ClN3O7/c14-10-5-9(24-16-10)11(12(18)19)15-13(20)23-6-7-1-3-8(4-2-7)17(21)22/h1-4,9,11H,5-6H2,(H,15,20)(H,18,19)/t9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=56.6295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.706 g/mol  logS: -3.8048  SlogP: 1.8818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662869  Sterimol/B1: 2.50145  Sterimol/B2: 4.80731  Sterimol/B3: 5.24305
  Sterimol/B4: 5.90263  Sterimol/L: 15.6683 
 
 Surface and Volume Properties
  Accessible surface: 576.661  Positive charged surface: 243.115  Negative charged surface: 333.546  Volume: 283.125
  Hydrophobic surface: 234.052  Hydrophilic surface: 342.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02485539
NCID-ZINC05665006