MMsINC Database Search


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MMsINC code: MMs02991582

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₃

SMILES:

Clc1cccc(NC(=O)NNC(=O)c2ccccc2O)c1C

InChI:

InChI=1/C15H14ClN3O3/c1-9-11(16)6-4-7-12(9)17-15(22)19-18-14(21)10-5-2-3-8-13(10)20/h2-8,20H,1H3,(H,18,21)(H2,17,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9042 kcal/mol

Physical Properties
Molecular Weight: 319.748 g/mol	logS: -4.01339	SlogP: 2.82052	Reactive groups: 0

Topological Properties
Globularity: 0.0177091	Sterimol/B1: 2.19469	Sterimol/B2: 2.86703	Sterimol/B3: 3.36167
Sterimol/B4: 6.47652	Sterimol/L: 16.4148

Surface and Volume Properties
Accessible surface: 537.724	Positive charged surface: 268.07	Negative charged surface: 269.654	Volume: 281.625
Hydrophobic surface: 390.466	Hydrophilic surface: 147.258

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.