MMsINC Database Search


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MMsINC code: MMs02914832

Type: Neutral
Formula: C₁₄H₁₂ClN₃O₃

SMILES:

Clc1ccc(NC(=O)NNC(=O)c2ccccc2O)cc1

InChI:

InChI=1/C14H12ClN3O3/c15-9-5-7-10(8-6-9)16-14(21)18-17-13(20)11-3-1-2-4-12(11)19/h1-8,19H,(H,17,20)(H2,16,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2247 kcal/mol

Physical Properties
Molecular Weight: 305.721 g/mol	logS: -3.85292	SlogP: 2.5121	Reactive groups: 0

Topological Properties
Globularity: 0.0100827	Sterimol/B1: 2.30269	Sterimol/B2: 2.50889	Sterimol/B3: 2.8494
Sterimol/B4: 6.25769	Sterimol/L: 17.5858

Surface and Volume Properties
Accessible surface: 521.946	Positive charged surface: 249.728	Negative charged surface: 272.218	Volume: 263.875
Hydrophobic surface: 372.005	Hydrophilic surface: 149.941

Pharmacophoric Properties
Hydrogen bond donors: 4	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.