MMsINC Database Search


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MMsINC code: MMs01754050

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O(CC)c1[nH]c(\N=C\c2ccc(OC)cc2)c(C#N)c1C#N

InChI:

InChI=1/C16H14N4O2/c1-3-22-16-14(9-18)13(8-17)15(20-16)19-10-11-4-6-12(21-2)7-5-11/h4-7,10,20H,3H2,1-2H3/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4467 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -3.50519	SlogP: 2.91597	Reactive groups: 0

Topological Properties
Globularity: 0.00699107	Sterimol/B1: 2.3747	Sterimol/B2: 2.37753	Sterimol/B3: 2.57188
Sterimol/B4: 8.69847	Sterimol/L: 17.3995

Surface and Volume Properties
Accessible surface: 578.487	Positive charged surface: 353.191	Negative charged surface: 225.296	Volume: 287.625
Hydrophobic surface: 368.929	Hydrophilic surface: 209.558

Pharmacophoric Properties
Hydrogen bond donors: 1	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.