MMsINC Database Search


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MMsINC code: MMs01735642

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

OCc1nc2c(cc1)ccc1c2nc(cc1)CO

InChI:

InChI=1/C14H12N2O2/c17-7-11-5-3-9-1-2-10-4-6-12(8-18)16-14(10)13(9)15-11/h1-6,17-18H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1667 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -2.40984	SlogP: 2.3004	Reactive groups: 0

Topological Properties
Globularity: 0.0104537	Sterimol/B1: 2.3744	Sterimol/B2: 2.37579	Sterimol/B3: 2.42688
Sterimol/B4: 6.95596	Sterimol/L: 13.4481

Surface and Volume Properties
Accessible surface: 460.649	Positive charged surface: 303.421	Negative charged surface: 146.157	Volume: 227.625
Hydrophobic surface: 312.726	Hydrophilic surface: 147.923

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.