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MAYBRIDGE-ZINC04336893

 MMsINC code: MMs02169004
Type: Ionized
Formula: C14H25N6O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C)NC(CC)C[NH2+]CCO)C
InChI:   InChI=1/C14H24N6O3/c1-5-9(8-15-6-7-21)16-13-17-11-10(18(13)2)12(22)20(4)14(23)19(11)3/h9,15,21H,5-8H2,1-4H3,(H,16,17)/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.7319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.393 g/mol  logS: -1.15552  SlogP: -0.8327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166525  Sterimol/B1: 2.41996  Sterimol/B2: 3.33788  Sterimol/B3: 5.55826
  Sterimol/B4: 8.77118  Sterimol/L: 14.5052 
 
 Surface and Volume Properties
  Accessible surface: 579.17  Positive charged surface: 496.868  Negative charged surface: 82.3016  Volume: 314.125
  Hydrophobic surface: 404.107  Hydrophilic surface: 175.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02169003
MAYBRIDGE-ZINC04336893