MMsINC Database Search


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MMsINC code: MMs02278191

Type: Ionized
Formula: C₁₂H₉N₂O₂-

SMILES:

O=C([O-])c1ccccc1Nc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5347 kcal/mol

Physical Properties
Molecular Weight: 213.216 g/mol	logS: -1.97691	SlogP: 1.1887	Reactive groups: 0

Topological Properties
Globularity: 0.0310579	Sterimol/B1: 2.35899	Sterimol/B2: 2.83615	Sterimol/B3: 3.31976
Sterimol/B4: 5.91332	Sterimol/L: 12.2419

Surface and Volume Properties
Accessible surface: 406.229	Positive charged surface: 231.51	Negative charged surface: 174.719	Volume: 200.875
Hydrophobic surface: 306.74	Hydrophilic surface: 99.489

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02278190
NCID-ZINC01634128