MMsINC Database Search


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MMsINC code: MMs00974066

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1ccc(nc1)N1C(Nc2ccccc2)c2c(cccc2)C1=O

InChI:

InChI=1/C19H14ClN3O/c20-13-10-11-17(21-12-13)23-18(22-14-6-2-1-3-7-14)15-8-4-5-9-16(15)19(23)24/h1-12,18,22H/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9617 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -4.63022	SlogP: 4.6016	Reactive groups: 0

Topological Properties
Globularity: 0.0918206	Sterimol/B1: 2.097	Sterimol/B2: 3.45318	Sterimol/B3: 4.02849
Sterimol/B4: 9.47072	Sterimol/L: 14.0723

Surface and Volume Properties
Accessible surface: 548.81	Positive charged surface: 290.162	Negative charged surface: 258.648	Volume: 306.75
Hydrophobic surface: 482.2	Hydrophilic surface: 66.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.