MMsINC Database Search


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MMsINC code: MMs01223290

Type: Neutral
Formula: C₁₃H₈Cl₃N₃O

SMILES:

Clc1cc(Cl)cc(Cl)c1OCc1nc2n(c1)C=CC=N2

InChI:

InChI=1/C13H8Cl3N3O/c14-8-4-10(15)12(11(16)5-8)20-7-9-6-19-3-1-2-17-13(19)18-9/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3374 kcal/mol

Physical Properties
Molecular Weight: 328.586 g/mol	logS: -5.23717	SlogP: 4.8753	Reactive groups: 0

Topological Properties
Globularity: 0.0594427	Sterimol/B1: 3.06323	Sterimol/B2: 4.10403	Sterimol/B3: 4.74611
Sterimol/B4: 4.7531	Sterimol/L: 17.0055

Surface and Volume Properties
Accessible surface: 515.34	Positive charged surface: 209.903	Negative charged surface: 305.437	Volume: 264.5
Hydrophobic surface: 416.134	Hydrophilic surface: 99.206

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.