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PUBCHEM-ZINC05665125

 MMsINC code: MMs03339850
Type: Neutral
Formula: C15H22ClN6O2+
SMILES:   Cl\C(=C/CN1C2=C(NC1=[N+]1CCN(CC1)C)N(C)C(=O)NC2=O)\C
InChI:   InChI=1/C15H21ClN6O2/c1-10(16)4-5-22-11-12(20(3)15(24)18-13(11)23)17-14(22)21-8-6-19(2)7-9-21/h4H,5-9H2,1-3H3,(H,18,23,24)/p+1/b10-4+

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Potential Energy
Epot(MMFF94)=47.2385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.834 g/mol  logS: -2.13914  SlogP: -0.1923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989955  Sterimol/B1: 2.47759  Sterimol/B2: 3.20434  Sterimol/B3: 4.75944
  Sterimol/B4: 10.1068  Sterimol/L: 14.1225 
 
 Surface and Volume Properties
  Accessible surface: 561.88  Positive charged surface: 415.474  Negative charged surface: 146.406  Volume: 318.875
  Hydrophobic surface: 419.262  Hydrophilic surface: 142.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03339851
PUBCHEM-ZINC05665125