MMsINC Database Search


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MMsINC code: MMs03153835

Type: Neutral
Formula: C₁₉H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc2n(C=C(N2C)c2cc(OC)ccc2)c1

InChI:

InChI=1/C19H16ClN3O/c1-22-18(14-4-3-5-16(10-14)24-2)12-23-11-17(21-19(22)23)13-6-8-15(20)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)=106.625 kcal/mol

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

Topological Properties
Globularity: 0.0210482	Sterimol/B1: 2.04587	Sterimol/B2: 2.24017	Sterimol/B3: 3.61379
Sterimol/B4: 6.07391	Sterimol/L: 20.0234

Surface and Volume Properties
Accessible surface: 586.887	Positive charged surface: 346.913	Negative charged surface: 239.974	Volume: 318.875
Hydrophobic surface: 539.021	Hydrophilic surface: 47.866

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.