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OAKWOOD-ZINC04294517

 MMsINC code: MMs02552170
Type: Neutral
Formula: C13H17N3O2
SMILES:   OC(=O)c1c2c(nc(c1)C)n(nc2C)CCCC
InChI:   InChI=1/C13H17N3O2/c1-4-5-6-16-12-11(9(3)15-16)10(13(17)18)7-8(2)14-12/h7H,4-6H2,1-3H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -3.18091  SlogP: 2.81284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722765  Sterimol/B1: 2.11834  Sterimol/B2: 4.31737  Sterimol/B3: 5.45149
  Sterimol/B4: 5.64596  Sterimol/L: 14.5829 
 
 Surface and Volume Properties
  Accessible surface: 494.589  Positive charged surface: 342.649  Negative charged surface: 146.176  Volume: 242.875
  Hydrophobic surface: 375.986  Hydrophilic surface: 118.603
 
 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


MMs02552171
OAKWOOD-ZINC04294517