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PUBCHEM-ZINC02012409

 MMsINC code: MMs02850101
Type: Neutral
Formula: C11H21N5
SMILES:   n1c(nc(nc1NC(CC)C)NC(C)C)C
InChI:   InChI=1/C11H21N5/c1-6-8(4)13-11-15-9(5)14-10(16-11)12-7(2)3/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-47.7595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.324 g/mol  logS: -2.7495  SlogP: 2.21072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103609  Sterimol/B1: 2.14974  Sterimol/B2: 2.22575  Sterimol/B3: 5.34337
  Sterimol/B4: 6.77669  Sterimol/L: 14.3026 
 
 Surface and Volume Properties
  Accessible surface: 499.648  Positive charged surface: 371.99  Negative charged surface: 127.658  Volume: 241.5
  Hydrophobic surface: 342.006  Hydrophilic surface: 157.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.