MMsINC Database Search


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MMsINC code: MMs00974194

Type: Neutral
Formula: C₁₉H₁₂Cl₃N₃O

SMILES:

Clc1cccc(Cl)c1NC1N(C(=O)c2c1cccc2)c1ncc(Cl)cc1

InChI:

InChI=1/C19H12Cl3N3O/c20-11-8-9-16(23-10-11)25-18(12-4-1-2-5-13(12)19(25)26)24-17-14(21)6-3-7-15(17)22/h1-10,18,24H/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.492 kcal/mol

Physical Properties
Molecular Weight: 404.684 g/mol	logS: -6.0988	SlogP: 5.9084	Reactive groups: 0

Topological Properties
Globularity: 0.0660414	Sterimol/B1: 2.99083	Sterimol/B2: 3.65805	Sterimol/B3: 4.95
Sterimol/B4: 7.95141	Sterimol/L: 14.6717

Surface and Volume Properties
Accessible surface: 567.358	Positive charged surface: 246.179	Negative charged surface: 321.179	Volume: 335.75
Hydrophobic surface: 505.719	Hydrophilic surface: 61.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.