MMsINC Database Search


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MMsINC code: MMs03153736

Type: Neutral
Formula: C₁₉H₁₆ClN₃O

SMILES:

Clc1cc(ccc1)C=1N(c2nc(cn2C=1)-c1ccc(OC)cc1)C

InChI:

InChI=1/C19H16ClN3O/c1-22-18(14-4-3-5-15(20)10-14)12-23-11-17(21-19(22)23)13-6-8-16(24-2)9-7-13/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.001 kcal/mol

Physical Properties
Molecular Weight: 337.81 g/mol	logS: -5.84697	SlogP: 4.6175	Reactive groups: 0

Topological Properties
Globularity: 0.0157842	Sterimol/B1: 2.08577	Sterimol/B2: 2.33556	Sterimol/B3: 4.12974
Sterimol/B4: 6.02005	Sterimol/L: 19.8753

Surface and Volume Properties
Accessible surface: 585.413	Positive charged surface: 346.483	Negative charged surface: 238.93	Volume: 319.25
Hydrophobic surface: 537.976	Hydrophilic surface: 47.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.