MMsINC Database Search


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MMsINC code: MMs02235458

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

O=C(Nc1ncccc1)c1ccccc1

InChI:

InChI=1/C12H10N2O/c15-12(10-6-2-1-3-7-10)14-11-8-4-5-9-13-11/h1-9H,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2346 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -2.40799	SlogP: 2.3339	Reactive groups: 0

Topological Properties
Globularity: 0.000464795	Sterimol/B1: 2.10564	Sterimol/B2: 2.21565	Sterimol/B3: 3.54814
Sterimol/B4: 4.16637	Sterimol/L: 14.1548

Surface and Volume Properties
Accessible surface: 411.635	Positive charged surface: 236.645	Negative charged surface: 174.991	Volume: 193.875
Hydrophobic surface: 356.598	Hydrophilic surface: 55.037

Pharmacophoric Properties
Hydrogen bond donors: 1	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.