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FDA-ZINC00001245

 MMsINC code: MMs01724869
Type: Neutral
Formula: C14H10N4O5
SMILES:   o1c(ccc1\C=N\N1CC(=O)NC1=O)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7+

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=88.7885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.257 g/mol  logS: -4.97861  SlogP: 1.7405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0027439  Sterimol/B1: 2.36503  Sterimol/B2: 2.39432  Sterimol/B3: 3.57475
  Sterimol/B4: 6.04506  Sterimol/L: 18.4565 
 
 Surface and Volume Properties
  Accessible surface: 535.437  Positive charged surface: 258.897  Negative charged surface: 276.54  Volume: 261.75
  Hydrophobic surface: 270.517  Hydrophilic surface: 264.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.