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ACROSORGANICS-ZINC00153877

MMsINC code: MMs00004870

Type: Tautomer
Formula: C₁₂H₉NO₂

SMILES:

O=CC(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/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2649 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -1.94811	SlogP: 1.7162	Reactive groups: 1

Topological Properties
Globularity: 0.114542	Sterimol/B1: 2.50604	Sterimol/B2: 3.76986	Sterimol/B3: 3.77236
Sterimol/B4: 6.71151	Sterimol/L: 10.5884

Surface and Volume Properties
Accessible surface: 384.207	Positive charged surface: 211.257	Negative charged surface: 167.414	Volume: 187.5
Hydrophobic surface: 252.255	Hydrophilic surface: 131.952

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00004869
ACROSORGANICS-ZINC00153877