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KEYORGANICS-ZINC01384161

 MMsINC code: MMs02095133
Type: Neutral
Formula: C12H22N7+
SMILES:   [NH+](CCCn1c(nnc1C)-c1cnn(C)c1N)(C)C
InChI:   InChI=1/C12H21N7/c1-9-15-16-12(10-8-14-18(4)11(10)13)19(9)7-5-6-17(2)3/h8H,5-7,13H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=35.8642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.357 g/mol  logS: -0.9928  SlogP: -0.27058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111194  Sterimol/B1: 2.41193  Sterimol/B2: 2.96838  Sterimol/B3: 4.06633
  Sterimol/B4: 9.20632  Sterimol/L: 13.4752 
 
 Surface and Volume Properties
  Accessible surface: 519.625  Positive charged surface: 417.263  Negative charged surface: 102.362  Volume: 274.25
  Hydrophobic surface: 359.93  Hydrophilic surface: 159.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs02095134
KEYORGANICS-ZINC01384161