MMsINC Database Search


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MMsINC code: MMs00974178

Type: Neutral
Formula: C₁₉H₁₂Cl₃N₃O

SMILES:

Clc1cc(NC2N(C(=O)c3c2cccc3)c2ncc(Cl)cc2)cc(Cl)c1

InChI:

InChI=1/C19H12Cl3N3O/c20-11-5-6-17(23-10-11)25-18(15-3-1-2-4-16(15)19(25)26)24-14-8-12(21)7-13(22)9-14/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)=75.4955 kcal/mol

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

Topological Properties
Globularity: 0.108403	Sterimol/B1: 3.80691	Sterimol/B2: 4.58897	Sterimol/B3: 4.61801
Sterimol/B4: 8.07822	Sterimol/L: 14.0076

Surface and Volume Properties
Accessible surface: 598.097	Positive charged surface: 234.257	Negative charged surface: 363.839	Volume: 337.5
Hydrophobic surface: 533.081	Hydrophilic surface: 65.016

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.