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CHEMDIV-ZINC07001328

 MMsINC code: MMs01069575
Type: Neutral
Formula: C13H17N3O3
SMILES:   o1c2nc(nc(NCC)c2c(C(OCC)=O)c1C)C
InChI:   InChI=1/C13H17N3O3/c1-5-14-11-10-9(13(17)18-6-2)7(3)19-12(10)16-8(4)15-11/h5-6H2,1-4H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=23.6865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -3.94712  SlogP: 2.44814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821709  Sterimol/B1: 2.45919  Sterimol/B2: 3.00782  Sterimol/B3: 3.93494
  Sterimol/B4: 9.99415  Sterimol/L: 13.7513 
 
 Surface and Volume Properties
  Accessible surface: 515.607  Positive charged surface: 340.625  Negative charged surface: 168.724  Volume: 254
  Hydrophobic surface: 368.04  Hydrophilic surface: 147.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.