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NANOSIN-ZINC04718357

 MMsINC code: MMs02209546
Type: Neutral
Formula: C13H15N3O3
SMILES:   O(CC)c1ccc(Nc2cnn(C)c2C(O)=O)cc1
InChI:   InChI=1/C13H15N3O3/c1-3-19-10-6-4-9(5-7-10)15-11-8-14-16(2)12(11)13(17)18/h4-8,15H,3H2,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=52.8729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.281 g/mol  logS: -1.83516  SlogP: 2.6198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220833  Sterimol/B1: 2.69892  Sterimol/B2: 2.79921  Sterimol/B3: 3.54498
  Sterimol/B4: 5.16783  Sterimol/L: 15.726 
 
 Surface and Volume Properties
  Accessible surface: 497.058  Positive charged surface: 347.142  Negative charged surface: 149.916  Volume: 245.5
  Hydrophobic surface: 344.903  Hydrophilic surface: 152.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02209547
NANOSIN-ZINC04718357