MMsINC Database Search


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MMsINC code: MMs00004871

Type: Tautomer
Formula: C₁₂H₉NO₂

SMILES:

O=C\C(=C/O)\c1c2c(ncc1)cccc2

InChI:

InChI=1/C12H9NO2/c14-7-9(8-15)10-5-6-13-12-4-2-1-3-11(10)12/h1-8,14H/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1054 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -1.87022	SlogP: 2.3326	Reactive groups: 1

Topological Properties
Globularity: 0.180772	Sterimol/B1: 2.54248	Sterimol/B2: 3.67844	Sterimol/B3: 4.38863
Sterimol/B4: 7.06274	Sterimol/L: 10.7345

Surface and Volume Properties
Accessible surface: 389.457	Positive charged surface: 236.792	Negative charged surface: 149.391	Volume: 189.75
Hydrophobic surface: 272.151	Hydrophilic surface: 117.306

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:

MMs00004869
ACROSORGANICS-ZINC00153877