MMsINC Database Search


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MMsINC code: MMs03110124

Type: Neutral
Formula: C₁₇H₁₄N₄

SMILES:

n1cnc2c(cc(cc2)-c2ccccc2C#N)c1N(C)C

InChI:

InChI=1/C17H14N4/c1-21(2)17-15-9-12(7-8-16(15)19-11-20-17)14-6-4-3-5-13(14)10-18/h3-9,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.818 kcal/mol

Physical Properties
Molecular Weight: 274.327 g/mol	logS: -5.1504	SlogP: 3.23448	Reactive groups: 0

Topological Properties
Globularity: 0.0994322	Sterimol/B1: 2.43374	Sterimol/B2: 2.54686	Sterimol/B3: 4.66423
Sterimol/B4: 7.28432	Sterimol/L: 13.2024

Surface and Volume Properties
Accessible surface: 507.689	Positive charged surface: 346.728	Negative charged surface: 153.93	Volume: 273
Hydrophobic surface: 387.813	Hydrophilic surface: 119.876

Pharmacophoric Properties
Hydrogen bond donors: 0	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.