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IFLAB-ZINC04140245

 MMsINC code: MMs02022297
Type: Neutral
Formula: C13H15N5O4
SMILES:   O(C)c1nc(nc(N)c1[N+](=O)[O-])Nc1ccc(OCC)cc1
InChI:   InChI=1/C13H15N5O4/c1-3-22-9-6-4-8(5-7-9)15-13-16-11(14)10(18(19)20)12(17-13)21-2/h4-7H,3H2,1-2H3,(H3,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.294 g/mol  logS: -4.0714  SlogP: 2.1179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229842  Sterimol/B1: 3.04195  Sterimol/B2: 3.13935  Sterimol/B3: 4.342
  Sterimol/B4: 4.73053  Sterimol/L: 17.0562 
 
 Surface and Volume Properties
  Accessible surface: 552.007  Positive charged surface: 361.963  Negative charged surface: 190.044  Volume: 269.25
  Hydrophobic surface: 324.842  Hydrophilic surface: 227.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.