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MAYBRIDGE-ZINC00109947

 MMsINC code: MMs02133230
Type: Neutral
Formula: C14H17N3O2
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccc(N)cc1)C)CC
InChI:   InChI=1/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -2.59539  SlogP: 2.24804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677872  Sterimol/B1: 2.07681  Sterimol/B2: 2.55045  Sterimol/B3: 4.96832
  Sterimol/B4: 6.52406  Sterimol/L: 16.1468 
 
 Surface and Volume Properties
  Accessible surface: 519.234  Positive charged surface: 328.168  Negative charged surface: 191.066  Volume: 257
  Hydrophobic surface: 385.4  Hydrophilic surface: 133.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.