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ACROSORGANICS-ZINC04203899

 MMsINC code: MMs00016698
Type: Neutral
Formula: C7H7ClN2O2
SMILES:   Clc1cc(C)c(N)c([N+](=O)[O-])c1
InChI:   InChI=1/C7H7ClN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.598 g/mol  logS: -2.79075  SlogP: 2.13882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341106  Sterimol/B1: 2.38309  Sterimol/B2: 2.5064  Sterimol/B3: 3.50488
  Sterimol/B4: 6.35995  Sterimol/L: 9.95119 
 
 Surface and Volume Properties
  Accessible surface: 342.008  Positive charged surface: 135.831  Negative charged surface: 206.176  Volume: 152
  Hydrophobic surface: 223.675  Hydrophilic surface: 118.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.