MMsINC Database Search


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MMsINC code: MMs01926184

Type: Neutral
Formula: C₁₆H₁₀ClN₃O

SMILES:

Clc1cc2c3ncnc(Nc4ccccc4)c3oc2cc1

InChI:

InChI=1/C16H10ClN3O/c17-10-6-7-13-12(8-10)14-15(21-13)16(19-9-18-14)20-11-4-2-1-3-5-11/h1-9H,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0777 kcal/mol

Physical Properties
Molecular Weight: 295.729 g/mol	logS: -6.21442	SlogP: 4.773	Reactive groups: 0

Topological Properties
Globularity: 0.0140927	Sterimol/B1: 2.61439	Sterimol/B2: 2.73032	Sterimol/B3: 4.23861
Sterimol/B4: 4.92422	Sterimol/L: 17.159

Surface and Volume Properties
Accessible surface: 503.822	Positive charged surface: 264.879	Negative charged surface: 233.269	Volume: 263
Hydrophobic surface: 416.522	Hydrophilic surface: 87.3

Pharmacophoric Properties
Hydrogen bond donors: 1	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.