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MDPI-ZINC03851310

 MMsINC code: MMs02183252
Type: Neutral
Formula: C9H9ClN2O4
SMILES:   Clc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C
InChI:   InChI=1/C9H9ClN2O4/c1-5(2)7-3-6(11(13)14)4-8(9(7)10)12(15)16/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.634 g/mol  logS: -4.89054  SlogP: 3.2798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138896  Sterimol/B1: 2.37436  Sterimol/B2: 4.87487  Sterimol/B3: 5.01598
  Sterimol/B4: 5.49309  Sterimol/L: 10.9702 
 
 Surface and Volume Properties
  Accessible surface: 403.295  Positive charged surface: 149.482  Negative charged surface: 253.814  Volume: 195.125
  Hydrophobic surface: 209.031  Hydrophilic surface: 194.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.