MMsINC Database Search


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MMsINC code: MMs02099788

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

OC1c2c(-c3ncccc13)cccc2

InChI:

InChI=1/C12H9NO/c14-12-9-5-2-1-4-8(9)11-10(12)6-3-7-13-11/h1-7,12,14H/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7006 kcal/mol

Physical Properties
Molecular Weight: 183.21 g/mol	logS: -2.41534	SlogP: 2.2392	Reactive groups: 0

Topological Properties
Globularity: 0.0214264	Sterimol/B1: 2.64282	Sterimol/B2: 2.66566	Sterimol/B3: 2.87719
Sterimol/B4: 5.56657	Sterimol/L: 11.9722

Surface and Volume Properties
Accessible surface: 373.947	Positive charged surface: 221.792	Negative charged surface: 146.34	Volume: 179.625
Hydrophobic surface: 310.414	Hydrophilic surface: 63.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.