MMsINC Database Search


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MMsINC code: MMs03212980

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O(C)c1cc2c3c4c(nccc4)ccc3[nH]c2cc1

InChI:

InChI=1/C16H12N2O/c1-19-10-4-5-14-12(9-10)16-11-3-2-8-17-13(11)6-7-15(16)18-14/h2-9,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5204 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -4.16038	SlogP: 3.8779	Reactive groups: 0

Topological Properties
Globularity: 0.00482362	Sterimol/B1: 2.37453	Sterimol/B2: 2.37459	Sterimol/B3: 3.76751
Sterimol/B4: 6.29723	Sterimol/L: 13.5902

Surface and Volume Properties
Accessible surface: 463.949	Positive charged surface: 285.319	Negative charged surface: 160.477	Volume: 240.125
Hydrophobic surface: 407.904	Hydrophilic surface: 56.045

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.