MMsINC Database Search


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MMsINC code: MMs01753123

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

Oc1cc(O)ccc1\C=N\c1cc2c(nccc2)cc1

InChI:

InChI=1/C16H12N2O2/c19-14-5-3-12(16(20)9-14)10-18-13-4-6-15-11(8-13)2-1-7-17-15/h1-10,19-20H/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7004 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.17426	SlogP: 3.3966	Reactive groups: 0

Topological Properties
Globularity: 0.0209028	Sterimol/B1: 2.38729	Sterimol/B2: 2.88206	Sterimol/B3: 3.19686
Sterimol/B4: 5.29481	Sterimol/L: 16.8696

Surface and Volume Properties
Accessible surface: 497.684	Positive charged surface: 305.289	Negative charged surface: 186.859	Volume: 250.875
Hydrophobic surface: 374.199	Hydrophilic surface: 123.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.