MMsINC Database Search


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MMsINC code: MMs02115088

Type: Neutral
Formula: C₁₃H₁₃Cl₂N₃O

SMILES:

Clc1cccc(Cl)c1Cn1cc(nc1C)/C(=N/O)/C

InChI:

InChI=1/C13H13Cl2N3O/c1-8(17-19)13-7-18(9(2)16-13)6-10-11(14)4-3-5-12(10)15/h3-5,7,19H,6H2,1-2H3/b17-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7693 kcal/mol

Physical Properties
Molecular Weight: 298.173 g/mol	logS: -3.39229	SlogP: 4.01122	Reactive groups: 0

Topological Properties
Globularity: 0.142276	Sterimol/B1: 1.99336	Sterimol/B2: 4.71226	Sterimol/B3: 4.77431
Sterimol/B4: 8.15257	Sterimol/L: 12.429

Surface and Volume Properties
Accessible surface: 495.348	Positive charged surface: 253.285	Negative charged surface: 242.063	Volume: 262.25
Hydrophobic surface: 408.814	Hydrophilic surface: 86.534

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.