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PUBCHEM-ZINC05457699

 MMsINC code: MMs03275433
Type: Neutral
Formula: C14H15N3O3
SMILES:   OC(=O)C(NC(=O)c1nc2c(nc1)cccc2)C(C)C
InChI:   InChI=1/C14H15N3O3/c1-8(2)12(14(19)20)17-13(18)11-7-15-9-5-3-4-6-10(9)16-11/h3-8,12H,1-2H3,(H,17,18)(H,19,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -1.70972  SlogP: 1.4688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479745  Sterimol/B1: 2.40762  Sterimol/B2: 3.79058  Sterimol/B3: 4.59923
  Sterimol/B4: 5.17684  Sterimol/L: 15.0235 
 
 Surface and Volume Properties
  Accessible surface: 497.824  Positive charged surface: 310.934  Negative charged surface: 186.891  Volume: 255.625
  Hydrophobic surface: 310.285  Hydrophilic surface: 187.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03275434
PUBCHEM-ZINC05457699