MMsINC Database Search


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MMsINC code: MMs01899353

Type: Neutral
Formula: C₂₂H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)-c1nc(N\N=C\c2cc(OC)ccc2)c2c(n1)cccc2

InChI:

InChI=1/C22H17ClN4O/c1-28-18-6-4-5-15(13-18)14-24-27-22-19-7-2-3-8-20(19)25-21(26-22)16-9-11-17(23)12-10-16/h2-14H,1H3,(H,25,26,27)/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.542 kcal/mol

Physical Properties
Molecular Weight: 388.858 g/mol	logS: -7.53804	SlogP: 5.4048	Reactive groups: 0

Topological Properties
Globularity: 0.00181107	Sterimol/B1: 2.37448	Sterimol/B2: 2.37464	Sterimol/B3: 6.63904
Sterimol/B4: 8.75519	Sterimol/L: 17.985

Surface and Volume Properties
Accessible surface: 672.009	Positive charged surface: 360.308	Negative charged surface: 300.61	Volume: 366.75
Hydrophobic surface: 590.732	Hydrophilic surface: 81.277

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.