MMsINC Database Search


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MMsINC code: MMs03310489

Type: Neutral
Formula: C₁₅H₁₁ClN₂

SMILES:

Clc1ccc(Nc2nccc3c2cccc3)cc1

InChI:

InChI=1/C15H11ClN2/c16-12-5-7-13(8-6-12)18-15-14-4-2-1-3-11(14)9-10-17-15/h1-10H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9099 kcal/mol

Physical Properties
Molecular Weight: 254.72 g/mol	logS: -4.67049	SlogP: 4.6318	Reactive groups: 0

Topological Properties
Globularity: 0.0220073	Sterimol/B1: 2.58485	Sterimol/B2: 2.74014	Sterimol/B3: 3.51635
Sterimol/B4: 5.61392	Sterimol/L: 15.3428

Surface and Volume Properties
Accessible surface: 465.434	Positive charged surface: 230.45	Negative charged surface: 224.17	Volume: 239.5
Hydrophobic surface: 444.523	Hydrophilic surface: 20.911

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