MMsINC Database Search


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MMsINC code: MMs00071106

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1cccnc1

InChI:

InChI=1/C16H12ClN3O2/c1-10-14(16(21)19-11-5-4-8-18-9-11)15(20-22-10)12-6-2-3-7-13(12)17/h2-9H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4387 kcal/mol

Physical Properties
Molecular Weight: 313.744 g/mol	logS: -4.18594	SlogP: 3.95072	Reactive groups: 0

Topological Properties
Globularity: 0.138347	Sterimol/B1: 2.43556	Sterimol/B2: 3.57837	Sterimol/B3: 4.0775
Sterimol/B4: 9.28832	Sterimol/L: 12.8281

Surface and Volume Properties
Accessible surface: 529.751	Positive charged surface: 275.085	Negative charged surface: 254.666	Volume: 280.375
Hydrophobic surface: 464.694	Hydrophilic surface: 65.057

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.