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PUBCHEM-ZINC06079761

 MMsINC code: MMs03532330
Type: Neutral
Formula: C16H17Cl2N3
SMILES:   Clc1cc(Cl)ccc1C(N1CCNCC1)c1ccncc1
InChI:   InChI=1/C16H17Cl2N3/c17-13-1-2-14(15(18)11-13)16(12-3-5-19-6-4-12)21-9-7-20-8-10-21/h1-6,11,16,20H,7-10H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.239 g/mol  logS: -3.15045  SlogP: 3.4785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235318  Sterimol/B1: 3.16657  Sterimol/B2: 3.20031  Sterimol/B3: 5.42145
  Sterimol/B4: 8.60864  Sterimol/L: 12.5006 
 
 Surface and Volume Properties
  Accessible surface: 512.417  Positive charged surface: 325.561  Negative charged surface: 186.857  Volume: 293.375
  Hydrophobic surface: 463.459  Hydrophilic surface: 48.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03532331
PUBCHEM-ZINC06079761