MMsINC Database Search


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MMsINC code: MMs00671448

Type: Neutral
Formula: C₂₁H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc2nn(nc2cc1)-c1ccc(cc1)CC

InChI:

InChI=1/C21H17ClN4O/c1-2-14-3-10-18(11-4-14)26-24-19-12-9-17(13-20(19)25-26)23-21(27)15-5-7-16(22)8-6-15/h3-13H,2H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.683 kcal/mol

Physical Properties
Molecular Weight: 376.847 g/mol	logS: -6.56795	SlogP: 4.88857	Reactive groups: 0

Topological Properties
Globularity: 0.0110401	Sterimol/B1: 2.20006	Sterimol/B2: 3.42882	Sterimol/B3: 3.55846
Sterimol/B4: 5.40037	Sterimol/L: 23.1903

Surface and Volume Properties
Accessible surface: 654.682	Positive charged surface: 325.085	Negative charged surface: 329.597	Volume: 350.25
Hydrophobic surface: 550.32	Hydrophilic surface: 104.362

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.