MMsINC Database Search


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MMsINC code: MMs01924266

Type: Neutral
Formula: C₁₆H₉Cl₂N₃O

SMILES:

Clc1cc(Nc2ncnc3c2oc2c3cccc2)cc(Cl)c1

InChI:

InChI=1/C16H9Cl2N3O/c17-9-5-10(18)7-11(6-9)21-16-15-14(19-8-20-16)12-3-1-2-4-13(12)22-15/h1-8H,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7399 kcal/mol

Physical Properties
Molecular Weight: 330.174 g/mol	logS: -6.94871	SlogP: 5.4264	Reactive groups: 0

Topological Properties
Globularity: 0.0162747	Sterimol/B1: 3.01517	Sterimol/B2: 3.33824	Sterimol/B3: 4.65754
Sterimol/B4: 4.67213	Sterimol/L: 16.1763

Surface and Volume Properties
Accessible surface: 538.256	Positive charged surface: 251.732	Negative charged surface: 281.556	Volume: 276.625
Hydrophobic surface: 447.818	Hydrophilic surface: 90.438

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.