MMsINC Database Search


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MMsINC code: MMs01242953

Type: Ionized
Formula: C₁₁H₇N₂O₂-

SMILES:

O=C([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)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5456 kcal/mol

Physical Properties
Molecular Weight: 199.189 g/mol	logS: -1.57267	SlogP: 0.3929	Reactive groups: 0

Topological Properties
Globularity: 1.14712e-08	Sterimol/B1: 2.09702	Sterimol/B2: 2.09787	Sterimol/B3: 3.83269
Sterimol/B4: 4.39715	Sterimol/L: 13.5309

Surface and Volume Properties
Accessible surface: 392.519	Positive charged surface: 196.278	Negative charged surface: 196.241	Volume: 182.625
Hydrophobic surface: 241.198	Hydrophilic surface: 151.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs01242952
ENAMINE-ZINC01605917