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PUBCHEM-ZINC03716191

 MMsINC code: MMs03055435
Type: Neutral
Formula: C11H16N6
SMILES:   [nH]1c2ncnc(N3CC(NCC3C)C)c2nc1
InChI:   InChI=1/C11H16N6/c1-7-4-17(8(2)3-12-7)11-9-10(14-5-13-9)15-6-16-11/h5-8,12H,3-4H2,1-2H3,(H,13,14,15,16)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=107.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.291 g/mol  logS: -2.28081  SlogP: 0.5395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220503  Sterimol/B1: 2.44878  Sterimol/B2: 4.4677  Sterimol/B3: 4.7068
  Sterimol/B4: 6.64411  Sterimol/L: 12.526 
 
 Surface and Volume Properties
  Accessible surface: 442.171  Positive charged surface: 362.818  Negative charged surface: 79.3537  Volume: 221.75
  Hydrophobic surface: 282.05  Hydrophilic surface: 160.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs03055436
PUBCHEM-ZINC03716191