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CHEMDIV-ZINC00213797

 MMsINC code: MMs00841239
Type: Tautomer
Formula: C14H21N5
SMILES:   [nH]1c2ncnc(NC3CC(CC(C3)C)(C)C)c2nc1
InChI:   InChI=1/C14H21N5/c1-9-4-10(6-14(2,3)5-9)19-13-11-12(16-7-15-11)17-8-18-13/h7-10H,4-6H2,1-3H3,(H2,15,16,17,18,19)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=80.1753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.357 g/mol  logS: -4.59646  SlogP: 2.9796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21529  Sterimol/B1: 2.40592  Sterimol/B2: 3.76433  Sterimol/B3: 4.18598
  Sterimol/B4: 6.63303  Sterimol/L: 12.9371 
 
 Surface and Volume Properties
  Accessible surface: 476.079  Positive charged surface: 381.866  Negative charged surface: 94.2131  Volume: 260.625
  Hydrophobic surface: 320.926  Hydrophilic surface: 155.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00841238
CHEMDIV-ZINC00213797