MMsINC Database Search


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MMsINC code: MMs02132817

Type: Neutral
Formula: C₁₇H₁₂N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H12N2O/c20-17-14(13-6-2-4-8-16(13)19-17)9-11-10-18-15-7-3-1-5-12(11)15/h1-10,18H,(H,19,20)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4049 kcal/mol

Physical Properties
Molecular Weight: 260.296 g/mol	logS: -4.28258	SlogP: 3.6606	Reactive groups: 0

Topological Properties
Globularity: 0.0715252	Sterimol/B1: 2.10288	Sterimol/B2: 4.40524	Sterimol/B3: 4.5585
Sterimol/B4: 5.58146	Sterimol/L: 13.9728

Surface and Volume Properties
Accessible surface: 470.206	Positive charged surface: 254.624	Negative charged surface: 211.061	Volume: 251.375
Hydrophobic surface: 350.774	Hydrophilic surface: 119.432

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.