MMsINC Database Search


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MMsINC code: MMs00974185

Type: Neutral
Formula: C₁₉H₁₂Cl₃N₃O

SMILES:

Clc1cc(Cl)ccc1NC1N(C(=O)c2c1cccc2)c1ncc(Cl)cc1

InChI:

InChI=1/C19H12Cl3N3O/c20-11-5-7-16(15(22)9-11)24-18-13-3-1-2-4-14(13)19(26)25(18)17-8-6-12(21)10-23-17/h1-10,18,24H/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4689 kcal/mol

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

Topological Properties
Globularity: 0.108885	Sterimol/B1: 3.42824	Sterimol/B2: 4.15676	Sterimol/B3: 5.40925
Sterimol/B4: 8.07139	Sterimol/L: 14.5755

Surface and Volume Properties
Accessible surface: 594.632	Positive charged surface: 234.639	Negative charged surface: 359.994	Volume: 338.25
Hydrophobic surface: 538.19	Hydrophilic surface: 56.442

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.