MMsINC Database Search


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MMsINC code: MMs01535421

Type: Ionized
Formula: C₁₂H₉N₂O₂-

SMILES:

O=C([O-])\C=C\c1cn(nc1)-c1ccccc1

InChI:

InChI=1/C12H10N2O2/c15-12(16)7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-9H,(H,15,16)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.656 kcal/mol

Physical Properties
Molecular Weight: 213.216 g/mol	logS: -2.27446	SlogP: 0.6354	Reactive groups: 0

Topological Properties
Globularity: 1.29731e-08	Sterimol/B1: 2.09716	Sterimol/B2: 2.09778	Sterimol/B3: 3.58289
Sterimol/B4: 4.16885	Sterimol/L: 15.5456

Surface and Volume Properties
Accessible surface: 432.351	Positive charged surface: 196.234	Negative charged surface: 236.117	Volume: 206.25
Hydrophobic surface: 286.695	Hydrophilic surface: 145.656

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01535420
ENAMINE-ZINC04218467