MMsINC Database Search


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MMsINC code: MMs01712968

Type: Neutral
Formula: C₁₉H₁₄N₂O₂

SMILES:

O(Cc1c2c(nccc2)c(O)cc1)c1c2ncccc2ccc1

InChI:

InChI=1/C19H14N2O2/c22-16-9-8-14(15-6-3-11-21-19(15)16)12-23-17-7-1-4-13-5-2-10-20-18(13)17/h1-11,22H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.746 kcal/mol

Physical Properties
Molecular Weight: 302.333 g/mol	logS: -4.01829	SlogP: 4.334	Reactive groups: 0

Topological Properties
Globularity: 0.00398111	Sterimol/B1: 2.31912	Sterimol/B2: 2.43064	Sterimol/B3: 2.56465
Sterimol/B4: 7.54233	Sterimol/L: 15.9896

Surface and Volume Properties
Accessible surface: 535.428	Positive charged surface: 330.312	Negative charged surface: 194.044	Volume: 289
Hydrophobic surface: 448.423	Hydrophilic surface: 87.005

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.