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NCID-ZINC01626851

 MMsINC code: MMs02273183
Type: Neutral
Formula: C15H17N3O3
SMILES:   OC(=O)C(NC(=O)c1nc2c(nc1)cccc2)C(CC)C
InChI:   InChI=1/C15H17N3O3/c1-3-9(2)13(15(20)21)18-14(19)12-8-16-10-6-4-5-7-11(10)17-12/h4-9,13H,3H2,1-2H3,(H,18,19)(H,20,21)/t9-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -2.22494  SlogP: 1.8589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985347  Sterimol/B1: 2.11991  Sterimol/B2: 2.41977  Sterimol/B3: 4.97792
  Sterimol/B4: 6.94533  Sterimol/L: 14.6976 
 
 Surface and Volume Properties
  Accessible surface: 528.706  Positive charged surface: 326.129  Negative charged surface: 202.577  Volume: 271.875
  Hydrophobic surface: 334.444  Hydrophilic surface: 194.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02273184
NCID-ZINC01626851