MMsINC Database Search


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MMsINC code: MMs02149560

Type: Neutral
Formula: C₁₇H₁₁Cl₂N₃O₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(Oc2cc(Cl)cnc2)nc1

InChI:

InChI=1/C17H11Cl2N3O2/c18-12-3-1-2-11(6-12)17(23)22-14-4-5-16(21-9-14)24-15-7-13(19)8-20-10-15/h1-10H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0516 kcal/mol

Physical Properties
Molecular Weight: 360.2 g/mol	logS: -4.40114	SlogP: 4.828	Reactive groups: 0

Topological Properties
Globularity: 0.0421807	Sterimol/B1: 3.88563	Sterimol/B2: 4.27265	Sterimol/B3: 4.31663
Sterimol/B4: 5.45048	Sterimol/L: 17.774

Surface and Volume Properties
Accessible surface: 587.63	Positive charged surface: 296.984	Negative charged surface: 290.646	Volume: 305.5
Hydrophobic surface: 526.383	Hydrophilic surface: 61.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.