MMsINC Database Search


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MMsINC code: MMs02587106

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O(C)c1cc(ccc1)-c1nc(N)c(C#N)c(c1)-c1ccccc1

InChI:

InChI=1/C19H15N3O/c1-23-15-9-5-8-14(10-15)18-11-16(13-6-3-2-4-7-13)17(12-20)19(21)22-18/h2-11H,1H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9632 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -5.38175	SlogP: 3.87808	Reactive groups: 0

Topological Properties
Globularity: 0.0247966	Sterimol/B1: 2.97537	Sterimol/B2: 3.17357	Sterimol/B3: 4.72244
Sterimol/B4: 5.81797	Sterimol/L: 16.8175

Surface and Volume Properties
Accessible surface: 550.604	Positive charged surface: 327.236	Negative charged surface: 214.031	Volume: 298.375
Hydrophobic surface: 405.282	Hydrophilic surface: 145.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.