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PUBCHEM-ZINC04306030

 MMsINC code: MMs03112612
Type: Neutral
Formula: C15H26N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCC(C)C)N1CC(CC(C1)C)C
InChI:   InChI=1/C15H26N6O2/c1-9(2)6-17-15-18-13(16)12(21(22)23)14(19-15)20-7-10(3)5-11(4)8-20/h9-11H,5-8H2,1-4H3,(H3,16,17,18,19)/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.413 g/mol  logS: -3.63542  SlogP: 2.5172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105267  Sterimol/B1: 2.3712  Sterimol/B2: 2.43911  Sterimol/B3: 6.06373
  Sterimol/B4: 7.884  Sterimol/L: 15.6374 
 
 Surface and Volume Properties
  Accessible surface: 591.41  Positive charged surface: 428.037  Negative charged surface: 163.373  Volume: 313.25
  Hydrophobic surface: 337.432  Hydrophilic surface: 253.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.