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AURORAFEINCHEMIE-ZINC05254153

 MMsINC code: MMs00473229
Type: Neutral
Formula: C16H17N3O3
SMILES:   o1c2c(nc(nc2NC(CC)C(O)=O)CC)c2c1cccc2
InChI:   InChI=1/C16H17N3O3/c1-3-10(16(20)21)17-15-14-13(18-12(4-2)19-15)9-7-5-6-8-11(9)22-14/h5-8,10H,3-4H2,1-2H3,(H,20,21)(H,17,18,19)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -4.37515  SlogP: 3.21347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977431  Sterimol/B1: 2.49369  Sterimol/B2: 3.84876  Sterimol/B3: 4.01334
  Sterimol/B4: 9.13677  Sterimol/L: 14.3494 
 
 Surface and Volume Properties
  Accessible surface: 548.524  Positive charged surface: 351.966  Negative charged surface: 191.016  Volume: 282.125
  Hydrophobic surface: 378.169  Hydrophilic surface: 170.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00473230
AURORAFEINCHEMIE-ZINC05254153