MMsINC Database Search


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MMsINC code: MMs01058853

Type: Neutral
Formula: C₂₁H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C21H17ClN4O/c22-17-7-3-15(4-8-17)11-13-24-21(27)16-5-9-18(10-6-16)26-14-25-19-2-1-12-23-20(19)26/h1-10,12,14H,11,13H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.847 kcal/mol

Physical Properties
Molecular Weight: 376.847 g/mol	logS: -6.21116	SlogP: 4.04637	Reactive groups: 0

Topological Properties
Globularity: 0.0273082	Sterimol/B1: 2.80264	Sterimol/B2: 3.14648	Sterimol/B3: 3.59779
Sterimol/B4: 6.49432	Sterimol/L: 22.1463

Surface and Volume Properties
Accessible surface: 656.106	Positive charged surface: 366.931	Negative charged surface: 289.176	Volume: 353.25
Hydrophobic surface: 576.417	Hydrophilic surface: 79.689

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.