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MAYBRIDGE-ZINC00076774

 MMsINC code: MMs02128150
Type: Neutral
Formula: C14H15N3O5
SMILES:   o1nc(nc1-c1ccc([N+](=O)[O-])cc1)COC(=O)C(C)(C)C
InChI:   InChI=1/C14H15N3O5/c1-14(2,3)13(18)21-8-11-15-12(22-16-11)9-4-6-10(7-5-9)17(19)20/h4-7H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.29 g/mol  logS: -4.96836  SlogP: 3.0005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537689  Sterimol/B1: 3.31697  Sterimol/B2: 3.54296  Sterimol/B3: 4.11773
  Sterimol/B4: 4.83831  Sterimol/L: 17.9214 
 
 Surface and Volume Properties
  Accessible surface: 551.529  Positive charged surface: 285.273  Negative charged surface: 266.256  Volume: 269
  Hydrophobic surface: 326.361  Hydrophilic surface: 225.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.