MMsINC Database Search


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MMsINC code: MMs01023109

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1ccccc1C1NC(CC(=N1)c1ccccc1O)c1cccnc1

InChI:

InChI=1/C21H18ClN3O/c22-17-9-3-1-7-15(17)21-24-18(14-6-5-11-23-13-14)12-19(25-21)16-8-2-4-10-20(16)26/h1-11,13,18,21,24,26H,12H2/t18-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7703 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -4.11299	SlogP: 4.8541	Reactive groups: 0

Topological Properties
Globularity: 0.191648	Sterimol/B1: 3.25916	Sterimol/B2: 3.62925	Sterimol/B3: 4.58313
Sterimol/B4: 9.09059	Sterimol/L: 14.2995

Surface and Volume Properties
Accessible surface: 591.701	Positive charged surface: 349.211	Negative charged surface: 242.49	Volume: 342.625
Hydrophobic surface: 524.039	Hydrophilic surface: 67.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.