MMsINC Database Search


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MMsINC code: MMs02662977

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O=C(Nc1c2ncccc2ccc1)c1ccccc1

InChI:

InChI=1/C16H12N2O/c19-16(13-6-2-1-3-7-13)18-14-10-4-8-12-9-5-11-17-15(12)14/h1-11H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6811 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -3.94341	SlogP: 3.4871	Reactive groups: 0

Topological Properties
Globularity: 0.012249	Sterimol/B1: 2.46362	Sterimol/B2: 2.65508	Sterimol/B3: 4.20043
Sterimol/B4: 5.7432	Sterimol/L: 14.8052

Surface and Volume Properties
Accessible surface: 471.667	Positive charged surface: 267.676	Negative charged surface: 199.257	Volume: 243.375
Hydrophobic surface: 424.577	Hydrophilic surface: 47.09

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.