MMsINC Database Search


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MMsINC code: MMs02213436

Type: Ionized
Formula: C₁₄H₉N₂O₂-

SMILES:

O=C([O-])C=1C=Cc2nc(cn2C=1)-c1ccccc1

InChI:

InChI=1/C14H10N2O2/c17-14(18)11-6-7-13-15-12(9-16(13)8-11)10-4-2-1-3-5-10/h1-9H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4565 kcal/mol

Physical Properties
Molecular Weight: 237.238 g/mol	logS: -3.27678	SlogP: 1.1677	Reactive groups: 0

Topological Properties
Globularity: 1.50907e-06	Sterimol/B1: 2.1011	Sterimol/B2: 2.1021	Sterimol/B3: 3.86762
Sterimol/B4: 4.42075	Sterimol/L: 15.5111

Surface and Volume Properties
Accessible surface: 448.094	Positive charged surface: 204.384	Negative charged surface: 243.71	Volume: 224.125
Hydrophobic surface: 322.248	Hydrophilic surface: 125.846

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:

MMs02213435
NCID-ZINC00113944