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MDPI-ZINC03844891

 MMsINC code: MMs02178176
Type: Neutral
Formula: C7H7ClN2O2
SMILES:   Clc1cc(N)c(C)c([N+](=O)[O-])c1
InChI:   InChI=1/C7H7ClN2O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2613 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: 0.0372279  Sterimol/B1: 2.21638  Sterimol/B2: 2.39316  Sterimol/B3: 2.50563
  Sterimol/B4: 7.41096  Sterimol/L: 9.27065 
 
 Surface and Volume Properties
  Accessible surface: 342.196  Positive charged surface: 136.422  Negative charged surface: 205.773  Volume: 152.5
  Hydrophobic surface: 216.691  Hydrophilic surface: 125.505
 
 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.