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NCID-ZINC05665007

 MMsINC code: MMs02485541
Type: Ionized
Formula: C13H11ClN3O7-
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)/p-1/t9-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=42.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.698 g/mol  logS: -4.06525  SlogP: 0.5471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727775  Sterimol/B1: 2.49404  Sterimol/B2: 3.91982  Sterimol/B3: 3.93224
  Sterimol/B4: 5.18243  Sterimol/L: 18.4341 
 
 Surface and Volume Properties
  Accessible surface: 558.806  Positive charged surface: 217.406  Negative charged surface: 341.4  Volume: 278.875
  Hydrophobic surface: 237.512  Hydrophilic surface: 321.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02485540
NCID-ZINC05665007