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ASINEX-ZINC02097647

 MMsINC code: MMs00263767
Type: Neutral
Formula: C13H22N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCC(C)C)NCCN)C
InChI:   InChI=1/C13H22N6O2/c1-8(2)4-7-19-9-10(16-12(19)15-6-5-14)18(3)13(21)17-11(9)20/h8H,4-7,14H2,1-3H3,(H,15,16)(H,17,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.5973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.359 g/mol  logS: -2.4433  SlogP: 0.8658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812756  Sterimol/B1: 2.39241  Sterimol/B2: 4.15453  Sterimol/B3: 6.44657
  Sterimol/B4: 7.38865  Sterimol/L: 12.7608 
 
 Surface and Volume Properties
  Accessible surface: 550.83  Positive charged surface: 431.34  Negative charged surface: 119.49  Volume: 281.75
  Hydrophobic surface: 300.886  Hydrophilic surface: 249.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00263768
ASINEX-ZINC02097647