MMsINC Database Search


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MMsINC code: MMs02099235

Type: Neutral
Formula: C₂₃H₁₅ClN₄O

SMILES:

Clc1ccc(cc1)C(=O)n1nc(cc1)-c1ccc(-n2c3c(nc2)cccc3)cc1

InChI:

InChI=1/C23H15ClN4O/c24-18-9-5-17(6-10-18)23(29)28-14-13-20(26-28)16-7-11-19(12-8-16)27-15-25-21-3-1-2-4-22(21)27/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.673 kcal/mol

Physical Properties
Molecular Weight: 398.853 g/mol	logS: -7.13718	SlogP: 5.2309	Reactive groups: 0

Topological Properties
Globularity: 0.0306882	Sterimol/B1: 2.68829	Sterimol/B2: 4.90233	Sterimol/B3: 5.59275
Sterimol/B4: 6.0728	Sterimol/L: 19.4258

Surface and Volume Properties
Accessible surface: 650.403	Positive charged surface: 296.366	Negative charged surface: 354.037	Volume: 364.5
Hydrophobic surface: 547.047	Hydrophilic surface: 103.356

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.