MMsINC Database Search


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MMsINC code: MMs02983094

Type: Neutral
Formula: C₁₉H₁₅ClN₄O

SMILES:

Clc1cc2nc(oc2cc1)-c1cnc(nc1)Nc1cc(ccc1C)C

InChI:

InChI=1/C19H15ClN4O/c1-11-3-4-12(2)15(7-11)24-19-21-9-13(10-22-19)18-23-16-8-14(20)5-6-17(16)25-18/h3-10H,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9257 kcal/mol

Physical Properties
Molecular Weight: 350.809 g/mol	logS: -7.19415	SlogP: 5.29864	Reactive groups: 0

Topological Properties
Globularity: 0.0135633	Sterimol/B1: 2.03717	Sterimol/B2: 2.26685	Sterimol/B3: 3.35407
Sterimol/B4: 7.52625	Sterimol/L: 18.5837

Surface and Volume Properties
Accessible surface: 604.394	Positive charged surface: 353.124	Negative charged surface: 251.27	Volume: 321.375
Hydrophobic surface: 525.422	Hydrophilic surface: 78.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.