MMsINC Database Search


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MMsINC code: MMs03266557

Type: Neutral
Formula: C₂₂H₁₅ClN₄O

SMILES:

Clc1cc2[nH]c(nc2cc1)CN1C(=Nc2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C22H15ClN4O/c23-15-10-11-18-19(12-15)25-20(24-18)13-27-21(14-6-2-1-3-7-14)26-17-9-5-4-8-16(17)22(27)28/h1-12H,13H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3424 kcal/mol

Physical Properties
Molecular Weight: 386.842 g/mol	logS: -6.60707	SlogP: 5.217	Reactive groups: 0

Topological Properties
Globularity: 0.180422	Sterimol/B1: 2.39776	Sterimol/B2: 3.58256	Sterimol/B3: 4.36348
Sterimol/B4: 10.5604	Sterimol/L: 15.5568

Surface and Volume Properties
Accessible surface: 620.454	Positive charged surface: 326.162	Negative charged surface: 294.291	Volume: 350.5
Hydrophobic surface: 550.396	Hydrophilic surface: 70.058

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.