MMsINC Database Search


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MMsINC code: MMs02093407

Type: Neutral
Formula: C₁₇H₁₂ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)c1cc2c(nccc2)cc1

InChI:

InChI=1/C17H12ClN3O2/c18-14-6-3-11(4-7-14)16(22)20-21-17(23)13-5-8-15-12(10-13)2-1-9-19-15/h1-10H,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.527 kcal/mol

Physical Properties
Molecular Weight: 325.755 g/mol	logS: -4.90623	SlogP: 2.963	Reactive groups: 0

Topological Properties
Globularity: 2.02216e-07	Sterimol/B1: 2.09864	Sterimol/B2: 2.10116	Sterimol/B3: 3.10611
Sterimol/B4: 5.23524	Sterimol/L: 19.8556

Surface and Volume Properties
Accessible surface: 555.037	Positive charged surface: 258.434	Negative charged surface: 291.067	Volume: 289.375
Hydrophobic surface: 441.477	Hydrophilic surface: 113.56

Pharmacophoric Properties
Hydrogen bond donors: 2	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.