MMsINC Database Search


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MMsINC code: MMs02341496

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

OC(=O)c1cccnc1-c1ccccc1

InChI:

InChI=1/C12H9NO2/c14-12(15)10-7-4-8-13-11(10)9-5-2-1-3-6-9/h1-8H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9222 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -2.49132	SlogP: 2.4468	Reactive groups: 0

Topological Properties
Globularity: 0.0809206	Sterimol/B1: 2.85697	Sterimol/B2: 2.89788	Sterimol/B3: 4.22555
Sterimol/B4: 5.22852	Sterimol/L: 12.058

Surface and Volume Properties
Accessible surface: 391.547	Positive charged surface: 239.193	Negative charged surface: 150.215	Volume: 189.625
Hydrophobic surface: 302.738	Hydrophilic surface: 88.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02341497
NCID-ZINC01715701