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ENAMINE-ZINC03224088

 MMsINC code: MMs01315101
Type: Tautomer
Formula: C13H17Cl2N3
SMILES:   Clc1cc(ccc1Cl)C(NN1CCN(CC1)C)=C
InChI:   InChI=1/C13H17Cl2N3/c1-10(11-3-4-12(14)13(15)9-11)16-18-7-5-17(2)6-8-18/h3-4,9,16H,1,5-8H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.206 g/mol  logS: -2.79377  SlogP: 2.7161  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0683065  Sterimol/B1: 3.5812  Sterimol/B2: 3.59686  Sterimol/B3: 4.26101
  Sterimol/B4: 5.0833  Sterimol/L: 16.3373 
 
 Surface and Volume Properties
  Accessible surface: 507.812  Positive charged surface: 305.813  Negative charged surface: 201.998  Volume: 266.5
  Hydrophobic surface: 469.845  Hydrophilic surface: 37.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs01315100
ENAMINE-ZINC03224088