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ASINEX-ZINC04119383

 MMsINC code: MMs00305130
Type: Ionized
Formula: C9H13ClN3O3+
SMILES:   Clc1cc([N+](=O)[O-])ccc1NCC(O)C[NH3+]
InChI:   InChI=1/C9H12ClN3O3/c10-8-3-6(13(15)16)1-2-9(8)12-5-7(14)4-11/h1-3,7,12,14H,4-5,11H2/p+1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.674 g/mol  logS: -2.17029  SlogP: 0.2629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268796  Sterimol/B1: 2.51447  Sterimol/B2: 2.78953  Sterimol/B3: 2.85669
  Sterimol/B4: 6.29425  Sterimol/L: 15.0145 
 
 Surface and Volume Properties
  Accessible surface: 447.805  Positive charged surface: 249.863  Negative charged surface: 197.942  Volume: 211.75
  Hydrophobic surface: 247.005  Hydrophilic surface: 200.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00305129
ASINEX-ZINC04119383