MMsINC Database Search


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MMsINC code: MMs00592589

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O=C/1NC(=N\C\1=C/c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H12N2O/c19-16-14(11-12-7-3-1-4-8-12)17-15(18-16)13-9-5-2-6-10-13/h1-11H,(H,17,18,19)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4105 kcal/mol

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

Topological Properties
Globularity: 0.000474442	Sterimol/B1: 2.1268	Sterimol/B2: 2.2591	Sterimol/B3: 2.75567
Sterimol/B4: 7.73429	Sterimol/L: 14.8586

Surface and Volume Properties
Accessible surface: 474.58	Positive charged surface: 243.804	Negative charged surface: 230.776	Volume: 244.875
Hydrophobic surface: 387.451	Hydrophilic surface: 87.129

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.