MMsINC Database Search


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MMsINC code: MMs01242952

Type: Neutral
Formula: C₁₁H₈N₂O₂

SMILES:

OC(=O)\C=C\c1nc2c(nc1)cccc2

InChI:

InChI=1/C11H8N2O2/c14-11(15)6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-7H,(H,14,15)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7427 kcal/mol

Physical Properties
Molecular Weight: 200.197 g/mol	logS: -1.31222	SlogP: 1.7276	Reactive groups: 0

Topological Properties
Globularity: 8.76718e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09826	Sterimol/B3: 3.68055
Sterimol/B4: 4.73993	Sterimol/L: 13.8906

Surface and Volume Properties
Accessible surface: 398.34	Positive charged surface: 221.456	Negative charged surface: 176.884	Volume: 186.5
Hydrophobic surface: 255.665	Hydrophilic surface: 142.675

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01242953
ENAMINE-ZINC01605917