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ENAMINE-ZINC00377997

 MMsINC code: MMs01229284
Type: Neutral
Formula: C11H20N5+
SMILES:   [NH2+]=C(Nc1nc(cc(n1)C)C)NC(C)(C)C
InChI:   InChI=1/C11H19N5/c1-7-6-8(2)14-10(13-7)15-9(12)16-11(3,4)5/h6H,1-5H3,(H3,12,13,14,15,16)/p+1

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Potential Energy
Epot(MMFF94)=-75.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.316 g/mol  logS: -2.71757  SlogP: 0.00854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606525  Sterimol/B1: 2.34841  Sterimol/B2: 3.64864  Sterimol/B3: 3.64891
  Sterimol/B4: 7.26268  Sterimol/L: 13.3671 
 
 Surface and Volume Properties
  Accessible surface: 481.979  Positive charged surface: 351.472  Negative charged surface: 130.507  Volume: 237.5
  Hydrophobic surface: 342.929  Hydrophilic surface: 139.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs01229285
ENAMINE-ZINC00377997