MMsINC Database Search


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MMsINC code: MMs01812514

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O(C)c1cccc(-c2nc(OC)c3c(n2)cccc3)c1O

InChI:

InChI=1/C16H14N2O3/c1-20-13-9-5-7-11(14(13)19)15-17-12-8-4-3-6-10(12)16(18-15)21-2/h3-9,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0943 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -4.87015	SlogP: 3.0196	Reactive groups: 0

Topological Properties
Globularity: 0.00844939	Sterimol/B1: 2.38165	Sterimol/B2: 2.39123	Sterimol/B3: 5.44057
Sterimol/B4: 5.44148	Sterimol/L: 15.6121

Surface and Volume Properties
Accessible surface: 509.105	Positive charged surface: 351.673	Negative charged surface: 145.503	Volume: 265.375
Hydrophobic surface: 438.555	Hydrophilic surface: 70.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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.