MMsINC Database Search


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MMsINC code: MMs00051837

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

O=Cc1ccc(cc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6958 kcal/mol

Physical Properties
Molecular Weight: 183.21 g/mol	logS: -2.55923	SlogP: 2.5611	Reactive groups: 1

Topological Properties
Globularity: 7.72409e-07	Sterimol/B1: 2.0977	Sterimol/B2: 2.10261	Sterimol/B3: 2.74925
Sterimol/B4: 4.68745	Sterimol/L: 13.2997

Surface and Volume Properties
Accessible surface: 377.904	Positive charged surface: 220.039	Negative charged surface: 146.794	Volume: 184.875
Hydrophobic surface: 301.155	Hydrophilic surface: 76.749

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.