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ASINEX-ZINC04119384

 MMsINC code: MMs00305131
Type: Neutral
Formula: C9H12ClN3O3
SMILES:   Clc1cc([N+](=O)[O-])ccc1NCC(O)CN
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/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=71.6275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.666 g/mol  logS: -2.19468  SlogP: 0.9797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289409  Sterimol/B1: 2.5232  Sterimol/B2: 2.67712  Sterimol/B3: 3.0558
  Sterimol/B4: 6.3777  Sterimol/L: 14.9717 
 
 Surface and Volume Properties
  Accessible surface: 444.09  Positive charged surface: 227.144  Negative charged surface: 216.947  Volume: 208.375
  Hydrophobic surface: 249.869  Hydrophilic surface: 194.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00305132
ASINEX-ZINC04119384