MMsINC Database Search


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MMsINC code: MMs00096376

Type: Neutral
Formula: C₁₉H₁₂N₄O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)Cn1cc(c2c1cccc2)C=C(C#N)C#N

InChI:

InChI=1/C19H12N4O2/c20-10-15(11-21)9-16-13-22(19-4-2-1-3-18(16)19)12-14-5-7-17(8-6-14)23(24)25/h1-9,13H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5798 kcal/mol

Physical Properties
Molecular Weight: 328.331 g/mol	logS: -5.37063	SlogP: 4.29477	Reactive groups: 0

Topological Properties
Globularity: 0.136703	Sterimol/B1: 2.62662	Sterimol/B2: 3.07693	Sterimol/B3: 4.6718
Sterimol/B4: 8.92203	Sterimol/L: 15.3929

Surface and Volume Properties
Accessible surface: 558.208	Positive charged surface: 237.426	Negative charged surface: 315.004	Volume: 308.5
Hydrophobic surface: 321.214	Hydrophilic surface: 236.994

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.