MMsINC Database Search


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MMsINC code: MMs02610917

Type: Neutral
Formula: C₂₁H₁₉FN₄

SMILES:

Fc1ccccc1-c1nc(nc(NCCc2c3c([nH]c2)cccc3)c1)C

InChI:

InChI=1/C21H19FN4/c1-14-25-20(17-7-2-4-8-18(17)22)12-21(26-14)23-11-10-15-13-24-19-9-5-3-6-16(15)19/h2-9,12-13,24H,10-11H2,1H3,(H,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.439 kcal/mol

Physical Properties
Molecular Weight: 346.409 g/mol	logS: -5.19718	SlogP: 4.72699	Reactive groups: 0

Topological Properties
Globularity: 0.086793	Sterimol/B1: 2.32022	Sterimol/B2: 4.17199	Sterimol/B3: 5.07826
Sterimol/B4: 9.85793	Sterimol/L: 15.7824

Surface and Volume Properties
Accessible surface: 623.478	Positive charged surface: 371.355	Negative charged surface: 242.707	Volume: 337.25
Hydrophobic surface: 511.512	Hydrophilic surface: 111.966

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.