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IFLAB-ZINC05258849

 MMsINC code: MMs02087886
Type: Neutral
Formula: C12H15N3O3
SMILES:   OC(=O)C(NCC=C)CC(=O)Nc1cccnc1
InChI:   InChI=1/C12H15N3O3/c1-2-5-14-10(12(17)18)7-11(16)15-9-4-3-6-13-8-9/h2-4,6,8,10,14H,1,5,7H2,(H,15,16)(H,17,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=61.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.27 g/mol  logS: -0.46976  SlogP: 0.639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760132  Sterimol/B1: 2.38803  Sterimol/B2: 2.99568  Sterimol/B3: 3.82854
  Sterimol/B4: 7.89028  Sterimol/L: 14.1013 
 
 Surface and Volume Properties
  Accessible surface: 492.199  Positive charged surface: 339.126  Negative charged surface: 153.073  Volume: 237.25
  Hydrophobic surface: 289.552  Hydrophilic surface: 202.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.