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IFLAB-ZINC00126837

 MMsINC code: MMs01974524
Type: Neutral
Formula: C12H18N5+
SMILES:   [nH+]1c2ncnc(N3CC(CC(C3)C)C)c2[nH]c1
InChI:   InChI=1/C12H17N5/c1-8-3-9(2)5-17(4-8)12-10-11(14-6-13-10)15-7-16-12/h6-9H,3-5H2,1-2H3,(H,13,14,15,16)/p+1/t8-,9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.311 g/mol  logS: -2.84391  SlogP: 1.2543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948612  Sterimol/B1: 2.17874  Sterimol/B2: 3.13082  Sterimol/B3: 3.3753
  Sterimol/B4: 7.91322  Sterimol/L: 12.1745 
 
 Surface and Volume Properties
  Accessible surface: 449.455  Positive charged surface: 377.275  Negative charged surface: 72.1802  Volume: 233.625
  Hydrophobic surface: 245.657  Hydrophilic surface: 203.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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


MMs01974525
IFLAB-ZINC00126837