MMsINC Database Search


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MMsINC code: MMs00004853

Type: Tautomer
Formula: C₁₂H₉NO₂

SMILES:

O=C\C(=C\O)\c1nc2c(cc1)cccc2

InChI:

InChI=1/C12H9NO2/c14-7-10(8-15)12-6-5-9-3-1-2-4-11(9)13-12/h1-8,14H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6464 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -2.02314	SlogP: 2.3326	Reactive groups: 1

Topological Properties
Globularity: 0.000616641	Sterimol/B1: 2.15869	Sterimol/B2: 2.16007	Sterimol/B3: 4.13583
Sterimol/B4: 4.5702	Sterimol/L: 13.1234

Surface and Volume Properties
Accessible surface: 393.806	Positive charged surface: 211.156	Negative charged surface: 177.114	Volume: 191.5
Hydrophobic surface: 274	Hydrophilic surface: 119.806

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:

Parent related molecule:

MMs00004851
ACROSORGANICS-ZINC00153846