MMsINC Database Search


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MMsINC code: MMs02815641

Type: Neutral
Formula: C₁₃H₉NO

SMILES:

O1C2c3c(C1c1c2ccnc1)cccc3

InChI:

InChI=1/C13H9NO/c1-2-4-9-8(3-1)12-10-5-6-14-7-11(10)13(9)15-12/h1-7,12-13H/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7824 kcal/mol

Physical Properties
Molecular Weight: 195.221 g/mol	logS: -2.25564	SlogP: 2.795	Reactive groups: 0

Topological Properties
Globularity: 0.185949	Sterimol/B1: 2.44379	Sterimol/B2: 3.14364	Sterimol/B3: 4.72571
Sterimol/B4: 4.95036	Sterimol/L: 10.9854

Surface and Volume Properties
Accessible surface: 381.727	Positive charged surface: 243.781	Negative charged surface: 137.946	Volume: 188.875
Hydrophobic surface: 334.164	Hydrophilic surface: 47.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.