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NCID-ZINC01659255

 MMsINC code: MMs02296908
Type: Neutral
Formula: C14H11N3O2
SMILES:   O=[N+]([O-])c1cc2c(CCCCC2=C(C#N)C#N)cc1
InChI:   InChI=1/C14H11N3O2/c15-8-11(9-16)13-4-2-1-3-10-5-6-12(17(18)19)7-14(10)13/h5-7H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.261 g/mol  logS: -5.15154  SlogP: 3.12194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170641  Sterimol/B1: 3.1287  Sterimol/B2: 3.6969  Sterimol/B3: 4.08383
  Sterimol/B4: 6.36089  Sterimol/L: 12.269 
 
 Surface and Volume Properties
  Accessible surface: 446.587  Positive charged surface: 208.342  Negative charged surface: 238.245  Volume: 234.75
  Hydrophobic surface: 234.299  Hydrophilic surface: 212.288
 
 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.