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NCID-ZINC05665001

 MMsINC code: MMs02485532
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-/m0/s1

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Potential Energy
Epot(MMFF94)=64.5265 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: 0.0540363  Sterimol/B1: 2.64173  Sterimol/B2: 2.76819  Sterimol/B3: 4.83255
  Sterimol/B4: 4.89763  Sterimol/L: 19.119 
 
 Surface and Volume Properties
  Accessible surface: 572.184  Positive charged surface: 247.877  Negative charged surface: 324.307  Volume: 280.5
  Hydrophobic surface: 233.254  Hydrophilic surface: 338.93
 
 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


MMs02485533
NCID-ZINC05665001