MMsINC Database Search


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MMsINC code: MMs01128899

Type: Neutral
Formula: C₁₇H₁₀ClN₃O₃

SMILES:

Clc1ccc(NC(=O)c2occc2)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C17H10ClN3O3/c18-12-6-5-10(20-16(22)14-4-2-8-23-14)9-11(12)17-21-15-13(24-17)3-1-7-19-15/h1-9H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4384 kcal/mol

Physical Properties
Molecular Weight: 339.738 g/mol	logS: -7.60788	SlogP: 4.3885	Reactive groups: 0

Topological Properties
Globularity: 0.00948059	Sterimol/B1: 2.60013	Sterimol/B2: 2.78023	Sterimol/B3: 3.55513
Sterimol/B4: 7.68781	Sterimol/L: 17.4424

Surface and Volume Properties
Accessible surface: 561.955	Positive charged surface: 287.722	Negative charged surface: 274.233	Volume: 289.5
Hydrophobic surface: 452.332	Hydrophilic surface: 109.623

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.