MMsINC Database Search


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MMsINC code: MMs01561610

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1ncc(cc1)C(=O)\N=C/1\N(Cc2c\1cccc2)c1cc(ccc1)C

InChI:

InChI=1/C21H16ClN3O/c1-14-5-4-7-17(11-14)25-13-16-6-2-3-8-18(16)20(25)24-21(26)15-9-10-19(22)23-12-15/h2-12H,13H2,1H3/b24-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.636 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -5.88259	SlogP: 4.91702	Reactive groups: 0

Topological Properties
Globularity: 0.0638887	Sterimol/B1: 3.16547	Sterimol/B2: 3.74893	Sterimol/B3: 4.67196
Sterimol/B4: 9.82979	Sterimol/L: 14.0388

Surface and Volume Properties
Accessible surface: 599.082	Positive charged surface: 309.34	Negative charged surface: 289.741	Volume: 337.875
Hydrophobic surface: 536.528	Hydrophilic surface: 62.554

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.