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CHEMBLOCK-ZINC00220452

 MMsINC code: MMs00502758
Type: Neutral
Formula: C14H12N4O4
SMILES:   Oc1cc(ccc1[N+](=O)[O-])\C=N\NC(=O)c1ccc(nc1)C
InChI:   InChI=1/C14H12N4O4/c1-9-2-4-11(8-15-9)14(20)17-16-7-10-3-5-12(18(21)22)13(19)6-10/h2-8,19H,1H3,(H,17,20)/b16-7+

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Potential Energy
Epot(MMFF94)=106.302 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: 0.00270629  Sterimol/B1: 2.14603  Sterimol/B2: 2.51251  Sterimol/B3: 3.1032
  Sterimol/B4: 4.72386  Sterimol/L: 18.9963 
 
 Surface and Volume Properties
  Accessible surface: 539.735  Positive charged surface: 296.842  Negative charged surface: 242.893  Volume: 263.5
  Hydrophobic surface: 331.797  Hydrophilic surface: 207.938
 
 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.