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CHEMBLOCK-ZINC04343024

 MMsINC code: MMs00547742
Type: Neutral
Formula: C13H16N4O
SMILES:   O=C(N)c1nc(n(CCc2ccccc2)c1N)C
InChI:   InChI=1/C13H16N4O/c1-9-16-11(13(15)18)12(14)17(9)8-7-10-5-3-2-4-6-10/h2-6H,7-8,14H2,1H3,(H2,15,18)

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Potential Energy
Epot(MMFF94)=45.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.298 g/mol  logS: -2.14195  SlogP: 1.38169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276367  Sterimol/B1: 2.19486  Sterimol/B2: 2.49473  Sterimol/B3: 3.00795
  Sterimol/B4: 6.88071  Sterimol/L: 15.5949 
 
 Surface and Volume Properties
  Accessible surface: 471.829  Positive charged surface: 295.127  Negative charged surface: 176.702  Volume: 240.75
  Hydrophobic surface: 315.853  Hydrophilic surface: 155.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.