MMsINC Database Search


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MMsINC code: MMs00347675

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O(CC(=O)N)c1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C19H16N4O2/c1-12-2-7-16-17(8-12)23-19(22-16)14(10-20)9-13-3-5-15(6-4-13)25-11-18(21)24/h2-9H,11H2,1H3,(H2,21,24)(H,22,23)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9098 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -5.0735	SlogP: 2.7996	Reactive groups: 0

Topological Properties
Globularity: 0.0802676	Sterimol/B1: 2.32815	Sterimol/B2: 2.70324	Sterimol/B3: 3.83451
Sterimol/B4: 10.3631	Sterimol/L: 14.8542

Surface and Volume Properties
Accessible surface: 580.951	Positive charged surface: 337.632	Negative charged surface: 243.319	Volume: 315.125
Hydrophobic surface: 364.628	Hydrophilic surface: 216.323

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.