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IBS-ZINC04889154

 MMsINC code: MMs01905266
Type: Neutral
Formula: C14H12N4O4
SMILES:   Oc1c(cc([N+](=O)[O-])cc1\C=N\NC(=O)c1ncccc1)C
InChI:   InChI=1/C14H12N4O4/c1-9-6-11(18(21)22)7-10(13(9)19)8-16-17-14(20)12-4-2-3-5-15-12/h2-8,19H,1H3,(H,17,20)/b16-8+

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Potential Energy
Epot(MMFF94)=108.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.274 g/mol  logS: -3.02168  SlogP: 1.76772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00350615  Sterimol/B1: 2.06843  Sterimol/B2: 2.07267  Sterimol/B3: 2.50595
  Sterimol/B4: 7.81133  Sterimol/L: 17.5641 
 
 Surface and Volume Properties
  Accessible surface: 528.646  Positive charged surface: 297.832  Negative charged surface: 230.814  Volume: 263.375
  Hydrophobic surface: 331.154  Hydrophilic surface: 197.492
 
 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.