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CHEMBLOCK-ZINC00089480

 MMsINC code: MMs00496003
Type: Neutral
Formula: C14H11N3O3
SMILES:   O(C)c1ccc(-n2nc3cc([N+](=O)[O-])ccc3c2)cc1
InChI:   InChI=1/C14H11N3O3/c1-20-13-6-4-11(5-7-13)16-9-10-2-3-12(17(18)19)8-14(10)15-16/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.26 g/mol  logS: -4.22608  SlogP: 2.9423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0030262  Sterimol/B1: 2.37417  Sterimol/B2: 2.37622  Sterimol/B3: 3.92128
  Sterimol/B4: 4.57398  Sterimol/L: 17.5007 
 
 Surface and Volume Properties
  Accessible surface: 482.127  Positive charged surface: 240.19  Negative charged surface: 236.28  Volume: 243
  Hydrophobic surface: 348.759  Hydrophilic surface: 133.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.