MMsINC Database Search


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MMsINC code: MMs00490374

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

Oc1ccccc1C(=O)Nc1cccnc1

InChI:

InChI=1/C12H10N2O2/c15-11-6-2-1-5-10(11)12(16)14-9-4-3-7-13-8-9/h1-8,15H,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.569 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -1.73478	SlogP: 2.0395	Reactive groups: 0

Topological Properties
Globularity: 0.0135175	Sterimol/B1: 2.27529	Sterimol/B2: 2.47701	Sterimol/B3: 2.73978
Sterimol/B4: 5.6672	Sterimol/L: 14.2133

Surface and Volume Properties
Accessible surface: 417.673	Positive charged surface: 268.497	Negative charged surface: 149.176	Volume: 200.875
Hydrophobic surface: 328.514	Hydrophilic surface: 89.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.