MMsINC Database Search


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MMsINC code: MMs01754892

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)-c1nc(nc(c1)C#N)NCc1ccccc1

InChI:

InChI=1/C19H16N4O/c1-24-17-9-7-15(8-10-17)18-11-16(12-20)22-19(23-18)21-13-14-5-3-2-4-6-14/h2-11H,13H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.55 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.40325	SlogP: 3.90238	Reactive groups: 0

Topological Properties
Globularity: 0.0313587	Sterimol/B1: 3.24988	Sterimol/B2: 3.6158	Sterimol/B3: 3.61966
Sterimol/B4: 8.81128	Sterimol/L: 18.6751

Surface and Volume Properties
Accessible surface: 607.308	Positive charged surface: 372.219	Negative charged surface: 229.68	Volume: 315.125
Hydrophobic surface: 453.083	Hydrophilic surface: 154.225

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.