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IBS-ZINC00263461

 MMsINC code: MMs01733982
Type: Neutral
Formula: C14H13N3O5
SMILES:   O(C)c1cc(C(=O)Nc2ccncc2)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C14H13N3O5/c1-21-12-7-10(11(17(19)20)8-13(12)22-2)14(18)16-9-3-5-15-6-4-9/h3-8H,1-2H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.274 g/mol  logS: -2.98772  SlogP: 2.2593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019449  Sterimol/B1: 2.37437  Sterimol/B2: 2.45121  Sterimol/B3: 3.05532
  Sterimol/B4: 8.88256  Sterimol/L: 15.7034 
 
 Surface and Volume Properties
  Accessible surface: 514.91  Positive charged surface: 354.393  Negative charged surface: 160.517  Volume: 262.5
  Hydrophobic surface: 385.1  Hydrophilic surface: 129.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.