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MAYBRIDGE-ZINC04334652

 MMsINC code: MMs02167753
Type: Neutral
Formula: C13H20N6O
SMILES:   O1C(CN(CC1C)CCn1c2ncnc(N)c2nc1)C
InChI:   InChI=1/C13H20N6O/c1-9-5-18(6-10(2)20-9)3-4-19-8-17-11-12(14)15-7-16-13(11)19/h7-10H,3-6H2,1-2H3,(H2,14,15,16)/t9-,10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.344 g/mol  logS: -2.24188  SlogP: 0.7841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056919  Sterimol/B1: 2.45822  Sterimol/B2: 2.54026  Sterimol/B3: 4.07249
  Sterimol/B4: 7.00429  Sterimol/L: 15.6733 
 
 Surface and Volume Properties
  Accessible surface: 529.938  Positive charged surface: 429.178  Negative charged surface: 100.76  Volume: 268.125
  Hydrophobic surface: 316.134  Hydrophilic surface: 213.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02167754
MAYBRIDGE-ZINC04334652