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CHEMBRIDGE-ZINC05005440

 MMsINC code: MMs00825063
Type: Neutral
Formula: C14H12N4O5
SMILES:   O(C)c1c([N+](=O)[O-])c(ccc1O)\C=N\NC(=O)c1ncccc1
InChI:   InChI=1/C14H12N4O5/c1-23-13-11(19)6-5-9(12(13)18(21)22)8-16-17-14(20)10-4-2-3-7-15-10/h2-8,19H,1H3,(H,17,20)/b16-8+

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Potential Energy
Epot(MMFF94)=116.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.273 g/mol  logS: -2.91159  SlogP: 1.4679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136986  Sterimol/B1: 2.10261  Sterimol/B2: 2.45485  Sterimol/B3: 3.93782
  Sterimol/B4: 7.07651  Sterimol/L: 17.0516 
 
 Surface and Volume Properties
  Accessible surface: 536.101  Positive charged surface: 342.38  Negative charged surface: 193.721  Volume: 272.25
  Hydrophobic surface: 345.154  Hydrophilic surface: 190.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.