MMsINC Database Search


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MMsINC code: MMs00048724

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O=C1NC(=NC(=C1)c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3514 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -4.5012	SlogP: 2.6041	Reactive groups: 0

Topological Properties
Globularity: 4.885e-07	Sterimol/B1: 2.09842	Sterimol/B2: 2.10221	Sterimol/B3: 3.24596
Sterimol/B4: 7.22112	Sterimol/L: 14.5158

Surface and Volume Properties
Accessible surface: 469.141	Positive charged surface: 230.698	Negative charged surface: 238.442	Volume: 244.875
Hydrophobic surface: 392.464	Hydrophilic surface: 76.677

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.