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PUBCHEM-ZINC06187650

 MMsINC code: MMs03588832
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-/m0/s1

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Potential Energy
Epot(MMFF94)=118.802 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: 0.104023  Sterimol/B1: 2.36848  Sterimol/B2: 2.67775  Sterimol/B3: 4.39134
  Sterimol/B4: 6.66906  Sterimol/L: 11.6876 
 
 Surface and Volume Properties
  Accessible surface: 430.224  Positive charged surface: 359.798  Negative charged surface: 70.4264  Volume: 219.125
  Hydrophobic surface: 267.196  Hydrophilic surface: 163.028
 
 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


MMs03588833
PUBCHEM-ZINC06187650