MMsINC Database Search


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MMsINC code: MMs00974177

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.085 kcal/mol

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

Topological Properties
Globularity: 0.107797	Sterimol/B1: 3.84101	Sterimol/B2: 4.58206	Sterimol/B3: 4.61056
Sterimol/B4: 8.0723	Sterimol/L: 14.0218

Surface and Volume Properties
Accessible surface: 597.639	Positive charged surface: 236.663	Negative charged surface: 360.977	Volume: 337.375
Hydrophobic surface: 531.646	Hydrophilic surface: 65.993

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.