MMsINC Database Search


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MMsINC code: MMs01852065

Type: Neutral
Formula: C₁₉H₁₇FN₄

SMILES:

Fc1cc2c3ncnc(NCCCc4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C19H17FN4/c20-14-8-9-16-15(11-14)17-18(24-16)19(23-12-22-17)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,24H,4,7,10H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2383 kcal/mol

Physical Properties
Molecular Weight: 320.371 g/mol	logS: -4.82696	SlogP: 4.29487	Reactive groups: 0

Topological Properties
Globularity: 0.0314093	Sterimol/B1: 3.24377	Sterimol/B2: 3.6172	Sterimol/B3: 3.61794
Sterimol/B4: 7.16856	Sterimol/L: 19.1109

Surface and Volume Properties
Accessible surface: 592.226	Positive charged surface: 358.372	Negative charged surface: 227.639	Volume: 307.625
Hydrophobic surface: 488.735	Hydrophilic surface: 103.491

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.