MMsINC Database Search


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MMsINC code: MMs02114385

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

O=Cc1ccc(nc1)-c1ccccc1

InChI:

InChI=1/C12H9NO/c14-9-10-6-7-12(13-8-10)11-4-2-1-3-5-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7884 kcal/mol

Physical Properties
Molecular Weight: 183.21 g/mol	logS: -2.52803	SlogP: 2.5611	Reactive groups: 1

Topological Properties
Globularity: 1.87759e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09921	Sterimol/B3: 3.61956
Sterimol/B4: 3.65014	Sterimol/L: 13.3244

Surface and Volume Properties
Accessible surface: 387.869	Positive charged surface: 219.082	Negative charged surface: 163.251	Volume: 184.75
Hydrophobic surface: 312.319	Hydrophilic surface: 75.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.