MMsINC Database Search


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MMsINC code: MMs01619824

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₃O

SMILES:

Clc1cc(ccc1Cl)\C=N\NC(=O)c1c2[nH]ccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7096 kcal/mol

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

Topological Properties
Globularity: 2.07043e-07	Sterimol/B1: 2.1002	Sterimol/B2: 2.10048	Sterimol/B3: 2.55477
Sterimol/B4: 7.51009	Sterimol/L: 18.233

Surface and Volume Properties
Accessible surface: 557.978	Positive charged surface: 236.812	Negative charged surface: 314.781	Volume: 289
Hydrophobic surface: 447.127	Hydrophilic surface: 110.851

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.