MMsINC Database Search


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MMsINC code: MMs02708511

Type: Neutral
Formula: C₁₈H₁₅Cl₂N₃O

SMILES:

Clc1ccccc1C(C(O)(Cn1ncnc1)c1ccc(Cl)cc1)=C

InChI:

InChI=1/C18H15Cl2N3O/c1-13(16-4-2-3-5-17(16)20)18(24,10-23-12-21-11-22-23)14-6-8-15(19)9-7-14/h2-9,11-12,24H,1,10H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.73 kcal/mol

Physical Properties
Molecular Weight: 360.244 g/mol	logS: -5.18505	SlogP: 4.764	Reactive groups: 0

Topological Properties
Globularity: 0.147083	Sterimol/B1: 2.33628	Sterimol/B2: 4.52324	Sterimol/B3: 5.26488
Sterimol/B4: 5.69354	Sterimol/L: 15.27

Surface and Volume Properties
Accessible surface: 528.458	Positive charged surface: 262.611	Negative charged surface: 265.848	Volume: 319.875
Hydrophobic surface: 442.888	Hydrophilic surface: 85.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.