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IFLAB-ZINC05250605

 MMsINC code: MMs02082251
Type: Neutral
Formula: C11H19N8+
SMILES:   [NH+]1(CCN(Nc2ncnc3n(nnc23)CC)CC1)C
InChI:   InChI=1/C11H18N8/c1-3-19-11-9(14-16-19)10(12-8-13-11)15-18-6-4-17(2)5-7-18/h8H,3-7H2,1-2H3,(H,12,13,15)/p+1

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Potential Energy
Epot(MMFF94)=64.6143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.329 g/mol  logS: -0.7666  SlogP: -1.3352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063366  Sterimol/B1: 2.8031  Sterimol/B2: 3.64202  Sterimol/B3: 4.52175
  Sterimol/B4: 4.79734  Sterimol/L: 16.7502 
 
 Surface and Volume Properties
  Accessible surface: 512.865  Positive charged surface: 425.383  Negative charged surface: 87.4823  Volume: 255.375
  Hydrophobic surface: 320.388  Hydrophilic surface: 192.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02082252
IFLAB-ZINC05250605