MMsINC Database Search


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MMsINC code: MMs02096956

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₂

SMILES:

Clc1cc2ncnc(Nc3ccc(OC)cc3OC)c2cc1

InChI:

InChI=1/C16H14ClN3O2/c1-21-11-4-6-13(15(8-11)22-2)20-16-12-5-3-10(17)7-14(12)18-9-19-16/h3-9H,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8568 kcal/mol

Physical Properties
Molecular Weight: 315.76 g/mol	logS: -4.90105	SlogP: 4.044	Reactive groups: 0

Topological Properties
Globularity: 0.0227737	Sterimol/B1: 2.46278	Sterimol/B2: 3.05913	Sterimol/B3: 3.2217
Sterimol/B4: 7.96961	Sterimol/L: 17.1485

Surface and Volume Properties
Accessible surface: 542.054	Positive charged surface: 348.81	Negative charged surface: 188.347	Volume: 284.125
Hydrophobic surface: 456.847	Hydrophilic surface: 85.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.