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NCID-ZINC01762562

 MMsINC code: MMs02368124
Type: Neutral
Formula: C13H20N7+
SMILES:   [NH2+](Cc1nc2c(nc(nc2N)N)nc1)C1CCCCC1
InChI:   InChI=1/C13H19N7/c14-11-10-12(20-13(15)19-11)17-7-9(18-10)6-16-8-4-2-1-3-5-8/h7-8,16H,1-6H2,(H4,14,15,17,19,20)/p+1

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Potential Energy
Epot(MMFF94)=21.5629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.352 g/mol  logS: -2.51893  SlogP: 0.2467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118417  Sterimol/B1: 2.48171  Sterimol/B2: 3.51784  Sterimol/B3: 3.96721
  Sterimol/B4: 6.76585  Sterimol/L: 14.6892 
 
 Surface and Volume Properties
  Accessible surface: 500.516  Positive charged surface: 408.918  Negative charged surface: 91.5981  Volume: 265.875
  Hydrophobic surface: 268.626  Hydrophilic surface: 231.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02368125
NCID-ZINC01762562