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OAKWOOD-ZINC04294491

 MMsINC code: MMs02552124
Type: Neutral
Formula: C14H17N3O2
SMILES:   OC(=O)c1c2c(nc(c1)C1CC1)n(nc2C)C(C)C
InChI:   InChI=1/C14H17N3O2/c1-7(2)17-13-12(8(3)16-17)10(14(18)19)6-11(15-13)9-4-5-9/h6-7,9H,4-5H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -3.09263  SlogP: 2.99172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984373  Sterimol/B1: 2.15644  Sterimol/B2: 3.25274  Sterimol/B3: 3.97102
  Sterimol/B4: 8.49984  Sterimol/L: 12.1921 
 
 Surface and Volume Properties
  Accessible surface: 501.414  Positive charged surface: 328.188  Negative charged surface: 167.743  Volume: 254.5
  Hydrophobic surface: 322.757  Hydrophilic surface: 178.657
 
 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


MMs02552125
OAKWOOD-ZINC04294491