MMsINC Database Search


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MMsINC code: MMs02613436

Type: Neutral
Formula: C₂₂H₁₇ClN₄

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1ccccc1)-c1ncccc1

InChI:

InChI=1/C22H17ClN4/c23-18-11-9-16(10-12-18)15-25-21-14-20(17-6-2-1-3-7-17)26-22(27-21)19-8-4-5-13-24-19/h1-14H,15H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6714 kcal/mol

Physical Properties
Molecular Weight: 372.859 g/mol	logS: -6.68915	SlogP: 5.7375	Reactive groups: 0

Topological Properties
Globularity: 0.0384465	Sterimol/B1: 2.45386	Sterimol/B2: 3.61835	Sterimol/B3: 3.61888
Sterimol/B4: 12.1952	Sterimol/L: 17.6749

Surface and Volume Properties
Accessible surface: 664.532	Positive charged surface: 345.919	Negative charged surface: 313.078	Volume: 356.25
Hydrophobic surface: 592.181	Hydrophilic surface: 72.351

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.