MMsINC Database Search


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MMsINC code: MMs02983104

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₂

SMILES:

Clc1cc2nc(oc2cc1)-c1cnc(nc1)Nc1ccc(OCC)cc1

InChI:

InChI=1/C19H15ClN4O2/c1-2-25-15-6-4-14(5-7-15)23-19-21-10-12(11-22-19)18-24-16-9-13(20)3-8-17(16)26-18/h3-11H,2H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.236 kcal/mol

Physical Properties
Molecular Weight: 366.808 g/mol	logS: -6.93735	SlogP: 5.0805	Reactive groups: 0

Topological Properties
Globularity: 0.00997221	Sterimol/B1: 2.71402	Sterimol/B2: 3.17514	Sterimol/B3: 3.37315
Sterimol/B4: 6.45871	Sterimol/L: 21.1723

Surface and Volume Properties
Accessible surface: 632.496	Positive charged surface: 384.597	Negative charged surface: 247.899	Volume: 331
Hydrophobic surface: 512.651	Hydrophilic surface: 119.845

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.