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NANOSIN-ZINC04421034

 MMsINC code: MMs02206632
Type: Neutral
Formula: C17H13N3O4
SMILES:   O1C(=N\C(=C/Nc2cc([N+](=O)[O-])ccc2C)\C1=O)c1ccccc1
InChI:   InChI=1/C17H13N3O4/c1-11-7-8-13(20(22)23)9-14(11)18-10-15-17(21)24-16(19-15)12-5-3-2-4-6-12/h2-10,18H,1H3/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.308 g/mol  logS: -5.59736  SlogP: 3.16012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00234195  Sterimol/B1: 2.10663  Sterimol/B2: 2.31922  Sterimol/B3: 2.51246
  Sterimol/B4: 8.28363  Sterimol/L: 17.6894 
 
 Surface and Volume Properties
  Accessible surface: 563.373  Positive charged surface: 256.686  Negative charged surface: 306.686  Volume: 290
  Hydrophobic surface: 392.484  Hydrophilic surface: 170.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.