MMsINC Database Search


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MMsINC code: MMs02348400

Type: Neutral
Formula: C₁₈H₁₂ClN₃O

SMILES:

Clc1cc2nccc(Nc3cc(O)cc4c3nccc4)c2cc1

InChI:

InChI=1/C18H12ClN3O/c19-12-3-4-14-15(5-7-20-16(14)9-12)22-17-10-13(23)8-11-2-1-6-21-18(11)17/h1-10,23H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.608 kcal/mol

Physical Properties
Molecular Weight: 321.767 g/mol	logS: -4.55462	SlogP: 4.8856	Reactive groups: 0

Topological Properties
Globularity: 0.05577	Sterimol/B1: 2.75701	Sterimol/B2: 3.01127	Sterimol/B3: 3.83743
Sterimol/B4: 7.35674	Sterimol/L: 15.9634

Surface and Volume Properties
Accessible surface: 537.861	Positive charged surface: 294.672	Negative charged surface: 232.773	Volume: 285.75
Hydrophobic surface: 440.89	Hydrophilic surface: 96.971

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.