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MDPI-ZINC03852488

 MMsINC code: MMs02183911
Type: Neutral
Formula: C12H9N3O2
SMILES:   O=[N+]([O-])c1cc(N=Nc2ccccc2)ccc1
InChI:   InChI=1/C12H9N3O2/c16-15(17)12-8-4-7-11(9-12)14-13-10-5-2-1-3-6-10/h1-9H/b14-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.223 g/mol  logS: -4.06791  SlogP: 4.0102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965094  Sterimol/B1: 2.39526  Sterimol/B2: 2.55789  Sterimol/B3: 3.95605
  Sterimol/B4: 5.40974  Sterimol/L: 13.1096 
 
 Surface and Volume Properties
  Accessible surface: 408.244  Positive charged surface: 170.483  Negative charged surface: 237.761  Volume: 202.25
  Hydrophobic surface: 325.996  Hydrophilic surface: 82.248
 
 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.