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CHEMBLOCK-ZINC05342807

 MMsINC code: MMs00580983
Type: Neutral
Formula: C14H12N4O4
SMILES:   Oc1cc(\C=N\NC(=O)c2ccc(nc2)C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C14H12N4O4/c1-9-2-3-10(7-15-9)14(20)17-16-8-11-6-12(19)4-5-13(11)18(21)22/h2-8,19H,1H3,(H,17,20)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.477 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: 0.00323729  Sterimol/B1: 2.14204  Sterimol/B2: 2.5129  Sterimol/B3: 4.54715
  Sterimol/B4: 5.30371  Sterimol/L: 17.4239 
 
 Surface and Volume Properties
  Accessible surface: 533.598  Positive charged surface: 290.841  Negative charged surface: 242.757  Volume: 262.625
  Hydrophobic surface: 322.439  Hydrophilic surface: 211.159
 
 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.