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PUBCHEM-ZINC03602702

 MMsINC code: MMs03019443
Type: Neutral
Formula: C9H12Cl2N2O
SMILES:   Clc1cc(cc(Cl)c1N)C(O)CNC
InChI:   InChI=1/C9H12Cl2N2O/c1-13-4-8(14)5-2-6(10)9(12)7(11)3-5/h2-3,8,13-14H,4,12H2,1H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.114 g/mol  logS: -2.1123  SlogP: 1.9239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867227  Sterimol/B1: 2.15043  Sterimol/B2: 4.41136  Sterimol/B3: 4.43767
  Sterimol/B4: 4.99281  Sterimol/L: 13.103 
 
 Surface and Volume Properties
  Accessible surface: 421.996  Positive charged surface: 236.879  Negative charged surface: 185.117  Volume: 204
  Hydrophobic surface: 315.392  Hydrophilic surface: 106.604
 
 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


MMs03019444
PUBCHEM-ZINC03602702