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MAYBRIDGE-ZINC00166678

 MMsINC code: MMs02145272
Type: Neutral
Formula: C16H10N6O3
SMILES:   O=C(Nc1nc(NC=C(C#N)C#N)ccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H10N6O3/c17-8-11(9-18)10-19-14-2-1-3-15(20-14)21-16(23)12-4-6-13(7-5-12)22(24)25/h1-7,10H,(H2,19,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.295 g/mol  logS: -4.34284  SlogP: 2.58507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000325649  Sterimol/B1: 2.09969  Sterimol/B2: 2.22595  Sterimol/B3: 2.47725
  Sterimol/B4: 8.77722  Sterimol/L: 19.7086 
 
 Surface and Volume Properties
  Accessible surface: 574.067  Positive charged surface: 242.578  Negative charged surface: 331.489  Volume: 292.625
  Hydrophobic surface: 265.349  Hydrophilic surface: 308.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.