MMsINC Database Search


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MMsINC code: MMs02140057

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂

SMILES:

Clc1ccc(NC(=O)Nc2ccc(cc2)-c2ocnc2)cc1

InChI:

InChI=1/C16H12ClN3O2/c17-12-3-7-14(8-4-12)20-16(21)19-13-5-1-11(2-6-13)15-9-18-10-22-15/h1-10H,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3493 kcal/mol

Physical Properties
Molecular Weight: 313.744 g/mol	logS: -5.19605	SlogP: 4.639	Reactive groups: 0

Topological Properties
Globularity: 0.0228425	Sterimol/B1: 2.50219	Sterimol/B2: 2.96027	Sterimol/B3: 3.20998
Sterimol/B4: 5.7925	Sterimol/L: 18.8684

Surface and Volume Properties
Accessible surface: 543.04	Positive charged surface: 306.675	Negative charged surface: 236.365	Volume: 277.75
Hydrophobic surface: 416.498	Hydrophilic surface: 126.542

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.