MMsINC Database Search


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MMsINC code: MMs03229004

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

o1cccc1\C=C\C(=O)c1cccnc1

InChI:

InChI=1/C12H9NO2/c14-12(10-3-1-7-13-9-10)6-5-11-4-2-8-15-11/h1-9H/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2858 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -2.45694	SlogP: 2.5707	Reactive groups: 1

Topological Properties
Globularity: 1.74007e-07	Sterimol/B1: 2.09735	Sterimol/B2: 2.098	Sterimol/B3: 3.73733
Sterimol/B4: 4.12276	Sterimol/L: 14.4696

Surface and Volume Properties
Accessible surface: 413.657	Positive charged surface: 224.855	Negative charged surface: 188.802	Volume: 195.125
Hydrophobic surface: 356.745	Hydrophilic surface: 56.912

Pharmacophoric Properties
Hydrogen bond donors: 0	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.