MMsINC Database Search


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MMsINC code: MMs01036875

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₃

SMILES:

Clc1ccccc1CN1C=Nc2c([nH]c3cc(OC)c(OC)cc23)C1=O

InChI:

InChI=1/C19H16ClN3O3/c1-25-15-7-12-14(8-16(15)26-2)22-18-17(12)21-10-23(19(18)24)9-11-5-3-4-6-13(11)20/h3-8,10,22H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3275 kcal/mol

Physical Properties
Molecular Weight: 369.808 g/mol	logS: -5.02751	SlogP: 4.4207	Reactive groups: 0

Topological Properties
Globularity: 0.0692135	Sterimol/B1: 2.05634	Sterimol/B2: 3.78262	Sterimol/B3: 4.32385
Sterimol/B4: 7.49644	Sterimol/L: 16.3143

Surface and Volume Properties
Accessible surface: 592.208	Positive charged surface: 381.198	Negative charged surface: 205.036	Volume: 328.25
Hydrophobic surface: 476.794	Hydrophilic surface: 115.414

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.