MMsINC Database Search


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MMsINC code: MMs02297229

Type: Neutral
Formula: C₁₅H₁₂ClNO

SMILES:

Clc1cc2nc(oc2cc1)-c1ccc(cc1)CC

InChI:

InChI=1/C15H12ClNO/c1-2-10-3-5-11(6-4-10)15-17-13-9-12(16)7-8-14(13)18-15/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0426 kcal/mol

Physical Properties
Molecular Weight: 257.72 g/mol	logS: -6.42398	SlogP: 4.71057	Reactive groups: 0

Topological Properties
Globularity: 0.0191909	Sterimol/B1: 2.02218	Sterimol/B2: 3.43004	Sterimol/B3: 3.89027
Sterimol/B4: 4.02424	Sterimol/L: 16.9145

Surface and Volume Properties
Accessible surface: 492.445	Positive charged surface: 253.143	Negative charged surface: 239.302	Volume: 243.375
Hydrophobic surface: 429.272	Hydrophilic surface: 63.173

Pharmacophoric Properties
Hydrogen bond donors: 0	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.