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ENAMINE-ZINC03215225

 MMsINC code: MMs01309411
Type: Neutral
Formula: C16H17Cl2N4O3+
SMILES:   Clc1cc(ccc1Cl)Cn1c2c([nH+]c1OCC)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C16H16Cl2N4O3/c1-4-25-15-19-13-12(14(23)21(3)16(24)20(13)2)22(15)8-9-5-6-10(17)11(18)7-9/h5-7H,4,8H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=-5.18017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.243 g/mol  logS: -4.87975  SlogP: 2.9642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169149  Sterimol/B1: 2.33594  Sterimol/B2: 3.07985  Sterimol/B3: 5.02606
  Sterimol/B4: 10.6951  Sterimol/L: 12.9031 
 
 Surface and Volume Properties
  Accessible surface: 593.233  Positive charged surface: 359.544  Negative charged surface: 233.689  Volume: 331.5
  Hydrophobic surface: 463.587  Hydrophilic surface: 129.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs01309412
ENAMINE-ZINC03215225