MMsINC Database Search


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MMsINC code: MMs00015597

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

Oc1ccc2c(cccc2)c1N=Nc1ccccc1

InChI:

InChI=1/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4995 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -4.79361	SlogP: 4.9608	Reactive groups: 0

Topological Properties
Globularity: 0.00172263	Sterimol/B1: 2.14209	Sterimol/B2: 2.16989	Sterimol/B3: 4.1318
Sterimol/B4: 5.93259	Sterimol/L: 14.6293

Surface and Volume Properties
Accessible surface: 478.31	Positive charged surface: 242.78	Negative charged surface: 224.458	Volume: 244
Hydrophobic surface: 442.146	Hydrophilic surface: 36.164

Pharmacophoric Properties
Hydrogen bond donors: 1	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.