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PUBCHEM-ZINC05891804

 MMsINC code: MMs03432013
Type: Neutral
Formula: C13H16N4O5
SMILES:   O1C(CO)C(n2ccnc2)C(O)C1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C13H16N4O5/c1-7-4-17(13(21)15-11(7)20)12-10(19)9(8(5-18)22-12)16-3-2-14-6-16/h2-4,6,8-10,12,18-19H,5H2,1H3,(H,15,20,21)/t8-,9-,10+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=56.2664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.294 g/mol  logS: -0.38371  SlogP: -0.9466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111243  Sterimol/B1: 3.01905  Sterimol/B2: 3.13705  Sterimol/B3: 4.37083
  Sterimol/B4: 6.83999  Sterimol/L: 14.0016 
 
 Surface and Volume Properties
  Accessible surface: 505.696  Positive charged surface: 339.327  Negative charged surface: 166.369  Volume: 264.625
  Hydrophobic surface: 280.033  Hydrophilic surface: 225.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.