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ASINEX-ZINC02290082

 MMsINC code: MMs00267749
Type: Neutral
Formula: C15H22N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)C\C=C\C)N1CCN(CC1)C)C
InChI:   InChI=1/C15H22N6O2/c1-4-5-6-21-11-12(19(3)15(23)17-13(11)22)16-14(21)20-9-7-18(2)8-10-20/h4-5H,6-10H2,1-3H3,(H,17,22,23)/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.381 g/mol  logS: -2.19683  SlogP: 0.777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124904  Sterimol/B1: 2.31302  Sterimol/B2: 2.4605  Sterimol/B3: 4.69319
  Sterimol/B4: 9.62445  Sterimol/L: 14.5836 
 
 Surface and Volume Properties
  Accessible surface: 562.475  Positive charged surface: 458.716  Negative charged surface: 103.759  Volume: 305.625
  Hydrophobic surface: 395.926  Hydrophilic surface: 166.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00267750
ASINEX-ZINC02290082