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ASINEX-ZINC04537879

 MMsINC code: MMs00350131
Type: Neutral
Formula: C14H11N5O4
SMILES:   o1nc2c(n1)ccc(Nc1ccc(NC(=O)C)cc1)c2[N+](=O)[O-]
InChI:   InChI=1/C14H11N5O4/c1-8(20)15-9-2-4-10(5-3-9)16-12-7-6-11-13(18-23-17-11)14(12)19(21)22/h2-7,16H,1H3,(H,15,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.273 g/mol  logS: -4.45953  SlogP: 2.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305436  Sterimol/B1: 2.84109  Sterimol/B2: 3.41034  Sterimol/B3: 3.53139
  Sterimol/B4: 5.49636  Sterimol/L: 15.875 
 
 Surface and Volume Properties
  Accessible surface: 518.409  Positive charged surface: 250.634  Negative charged surface: 267.775  Volume: 261.75
  Hydrophobic surface: 278.578  Hydrophilic surface: 239.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.