MMsINC Database Search


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MMsINC code: MMs02111924

Type: Neutral
Formula: C₁₉H₁₃Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1-c1nc2ncccc2n1OCc1ccccc1

InChI:

InChI=1/C19H13Cl2N3O/c20-14-8-9-15(16(21)11-14)19-23-18-17(7-4-10-22-18)24(19)25-12-13-5-2-1-3-6-13/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1107 kcal/mol

Physical Properties
Molecular Weight: 370.239 g/mol	logS: -7.73243	SlogP: 5.3003	Reactive groups: 0

Topological Properties
Globularity: 0.0730654	Sterimol/B1: 3.3798	Sterimol/B2: 4.09431	Sterimol/B3: 4.18803
Sterimol/B4: 9.96667	Sterimol/L: 14.4669

Surface and Volume Properties
Accessible surface: 586.679	Positive charged surface: 269.966	Negative charged surface: 316.713	Volume: 325.375
Hydrophobic surface: 537.313	Hydrophilic surface: 49.366

Pharmacophoric Properties
Hydrogen bond donors: 0	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.