MMsINC Database Search


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MMsINC code: MMs02762536

Type: Neutral
Formula: C₁₂H₉ClIN₃O

SMILES:

Ic1ccc(nc1)NC(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C12H9ClIN3O/c13-8-1-4-10(5-2-8)16-12(18)17-11-6-3-9(14)7-15-11/h1-7H,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7017 kcal/mol

Physical Properties
Molecular Weight: 373.581 g/mol	logS: -4.03098	SlogP: 3.9836	Reactive groups: 0

Topological Properties
Globularity: 0.0178851	Sterimol/B1: 2.097	Sterimol/B2: 3.55546	Sterimol/B3: 3.59283
Sterimol/B4: 4.45392	Sterimol/L: 17.1693

Surface and Volume Properties
Accessible surface: 504.793	Positive charged surface: 217.413	Negative charged surface: 287.38	Volume: 251.75
Hydrophobic surface: 429.756	Hydrophilic surface: 75.037

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.