MMsINC Database Search


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MMsINC code: MMs02850719

Type: Neutral
Formula: C₁₀H₈ClN₃O₃

SMILES:

Clc1ccc(cc1)-c1nc(on1)COC(=O)N

InChI:

InChI=1/C10H8ClN3O3/c11-7-3-1-6(2-4-7)9-13-8(17-14-9)5-16-10(12)15/h1-4H,5H2,(H2,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8695 kcal/mol

Physical Properties
Molecular Weight: 253.645 g/mol	logS: -4.24696	SlogP: 2.2517	Reactive groups: 0

Topological Properties
Globularity: 0.045065	Sterimol/B1: 2.75067	Sterimol/B2: 2.96741	Sterimol/B3: 3.54072
Sterimol/B4: 5.13534	Sterimol/L: 16.1446

Surface and Volume Properties
Accessible surface: 454.43	Positive charged surface: 224.754	Negative charged surface: 229.676	Volume: 207.5
Hydrophobic surface: 266.086	Hydrophilic surface: 188.344

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.