MMsINC Database Search


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MMsINC code: MMs00613510

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1\C=N\NC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H11Cl2N3O/c17-11-6-5-10(14(18)7-11)8-20-21-16(22)13-9-19-15-4-2-1-3-12(13)15/h1-9,19H,(H,21,22)/b20-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0734 kcal/mol

Physical Properties
Molecular Weight: 332.19 g/mol	logS: -5.29663	SlogP: 4.2386	Reactive groups: 0

Topological Properties
Globularity: 2.77594e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10354	Sterimol/B3: 2.52981
Sterimol/B4: 6.08463	Sterimol/L: 18.7554

Surface and Volume Properties
Accessible surface: 551.063	Positive charged surface: 246.461	Negative charged surface: 298.759	Volume: 288.875
Hydrophobic surface: 439.952	Hydrophilic surface: 111.111

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.