MMsINC Database Search


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MMsINC code: MMs01137770

Type: Neutral
Formula: C₂₁H₁₈ClN₅O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NCc1cccnc1)-c1n(ccc1)C

InChI:

InChI=1/C21H18ClN5O/c1-26-11-5-9-19(26)17-12-20(21(28)24-14-15-6-4-10-23-13-15)27(25-17)18-8-3-2-7-16(18)22/h2-13H,14H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4172 kcal/mol

Physical Properties
Molecular Weight: 391.862 g/mol	logS: -3.7831	SlogP: 4.4818	Reactive groups: 0

Topological Properties
Globularity: 0.056506	Sterimol/B1: 2.58305	Sterimol/B2: 3.847	Sterimol/B3: 3.84861
Sterimol/B4: 7.25647	Sterimol/L: 17.6856

Surface and Volume Properties
Accessible surface: 616.353	Positive charged surface: 353.196	Negative charged surface: 263.156	Volume: 361.875
Hydrophobic surface: 522.21	Hydrophilic surface: 94.143

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.