MMsINC Database Search


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MMsINC code: MMs01617786

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O(CC(=O)N(CCC#N)c1ccccc1)c1ncnc2c1cccc2

InChI:

InChI=1/C19H16N4O2/c20-11-6-12-23(15-7-2-1-3-8-15)18(24)13-25-19-16-9-4-5-10-17(16)21-14-22-19/h1-5,7-10,14H,6,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0524 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.64579	SlogP: 2.95548	Reactive groups: 0

Topological Properties
Globularity: 0.0481001	Sterimol/B1: 2.80779	Sterimol/B2: 3.51572	Sterimol/B3: 3.74596
Sterimol/B4: 9.05298	Sterimol/L: 16.6404

Surface and Volume Properties
Accessible surface: 595.984	Positive charged surface: 352.473	Negative charged surface: 237.945	Volume: 319.375
Hydrophobic surface: 415.682	Hydrophilic surface: 180.302

Pharmacophoric Properties
Hydrogen bond donors: 0	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.