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CHEMDIV-ZINC05179516

 MMsINC code: MMs00993970
Type: Ionized
Formula: C16H25N4O+
SMILES:   Oc1nn(c2nc(cc(c12)C)C)C1CC([NH+](CC1C)C)C
InChI:   InChI=1/C16H24N4O/c1-9-6-11(3)17-15-14(9)16(21)18-20(15)13-7-12(4)19(5)8-10(13)2/h6,10,12-13H,7-8H2,1-5H3,(H,18,21)/p+1/t10-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=30.7912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -3.23201  SlogP: 1.33334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164786  Sterimol/B1: 3.68589  Sterimol/B2: 4.50129  Sterimol/B3: 5.28961
  Sterimol/B4: 6.76964  Sterimol/L: 14.8645 
 
 Surface and Volume Properties
  Accessible surface: 546.532  Positive charged surface: 403.748  Negative charged surface: 137.502  Volume: 302.125
  Hydrophobic surface: 414.403  Hydrophilic surface: 132.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00993969
CHEMDIV-ZINC05179516