MMsINC Database Search


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MMsINC code: MMs02101364

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O1CCN(CC1)c1nc(nc(-c2ccccc2)c1C#N)-c1cccnc1

InChI:

InChI=1/C20H17N5O/c21-13-17-18(15-5-2-1-3-6-15)23-19(16-7-4-8-22-14-16)24-20(17)25-9-11-26-12-10-25/h1-8,14H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.042 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -4.99152	SlogP: 2.91388	Reactive groups: 0

Topological Properties
Globularity: 0.0424059	Sterimol/B1: 3.04642	Sterimol/B2: 3.10994	Sterimol/B3: 3.1374
Sterimol/B4: 10.8302	Sterimol/L: 14.4905

Surface and Volume Properties
Accessible surface: 582.031	Positive charged surface: 387.036	Negative charged surface: 186.276	Volume: 327.625
Hydrophobic surface: 472.267	Hydrophilic surface: 109.764

Pharmacophoric Properties
Hydrogen bond donors: 0	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.