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ASINEX-ZINC00265496

 MMsINC code: MMs00102868
Type: Neutral
Formula: C13H20N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)C(C)C)N1CCNCC1)C
InChI:   InChI=1/C13H20N6O2/c1-8(2)19-9-10(17(3)13(21)16-11(9)20)15-12(19)18-6-4-14-5-7-18/h8,14H,4-7H2,1-3H3,(H,16,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.343 g/mol  logS: -1.89367  SlogP: 0.2687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149519  Sterimol/B1: 2.37324  Sterimol/B2: 2.548  Sterimol/B3: 4.87521
  Sterimol/B4: 8.23582  Sterimol/L: 13.4197 
 
 Surface and Volume Properties
  Accessible surface: 500.535  Positive charged surface: 403.081  Negative charged surface: 97.4544  Volume: 270.875
  Hydrophobic surface: 306.481  Hydrophilic surface: 194.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00102869
ASINEX-ZINC00265496