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OAKWOOD-ZINC02511077

 MMsINC code: MMs02544038
Type: Neutral
Formula: C8H17N4+
SMILES:   [NH+](CCn1nc(cc1N)C)(C)C
InChI:   InChI=1/C8H16N4/c1-7-6-8(9)12(10-7)5-4-11(2)3/h6H,4-5,9H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=23.6503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.252 g/mol  logS: 0.06604  SlogP: -0.81538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759675  Sterimol/B1: 2.34651  Sterimol/B2: 3.12833  Sterimol/B3: 3.31703
  Sterimol/B4: 6.16452  Sterimol/L: 12.3284 
 
 Surface and Volume Properties
  Accessible surface: 410.6  Positive charged surface: 338.55  Negative charged surface: 72.0495  Volume: 186.25
  Hydrophobic surface: 284.39  Hydrophilic surface: 126.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02544039
OAKWOOD-ZINC02511077