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NCID-ZINC04897130

 MMsINC code: MMs02414152
Type: Neutral
Formula: C16H11N3O3
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=C/c1c2c(n[n+]([O-])c1)cccc2
InChI:   InChI=1/C16H11N3O3/c20-18-11-13(15-3-1-2-4-16(15)17-18)8-5-12-6-9-14(10-7-12)19(21)22/h1-11H/b8-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.282 g/mol  logS: -5.65049  SlogP: 2.9468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108058  Sterimol/B1: 2.16981  Sterimol/B2: 4.56869  Sterimol/B3: 5.11825
  Sterimol/B4: 5.40558  Sterimol/L: 14.3467 
 
 Surface and Volume Properties
  Accessible surface: 482.513  Positive charged surface: 198.995  Negative charged surface: 280.899  Volume: 261.25
  Hydrophobic surface: 337.129  Hydrophilic surface: 145.384
 
 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.