MMsINC Database Search


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MMsINC code: MMs00853223

Type: Neutral
Formula: C₁₇H₁₁Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1C1NC(=O)c2[nH]nc(c12)-c1ccccc1

InChI:

InChI=1/C17H11Cl2N3O/c18-10-6-7-11(12(19)8-10)15-13-14(9-4-2-1-3-5-9)21-22-16(13)17(23)20-15/h1-8,15H,(H,20,23)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1804 kcal/mol

Physical Properties
Molecular Weight: 344.201 g/mol	logS: -5.87403	SlogP: 4.3118	Reactive groups: 0

Topological Properties
Globularity: 0.274821	Sterimol/B1: 3.79041	Sterimol/B2: 4.85386	Sterimol/B3: 5.63461
Sterimol/B4: 6.64187	Sterimol/L: 11.4569

Surface and Volume Properties
Accessible surface: 526.672	Positive charged surface: 222.846	Negative charged surface: 303.826	Volume: 292.125
Hydrophobic surface: 386.258	Hydrophilic surface: 140.414

Pharmacophoric Properties
Hydrogen bond donors: 3	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.