MMsINC Database Search


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MMsINC code: MMs02217929

Type: Ionized
Formula: C₁₂H₉N₂O₂-

SMILES:

O=C([O-])C1N=Cc2[nH]c3c(c2C1)cccc3

InChI:

InChI=1/C12H10N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,6,10,14H,5H2,(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5644 kcal/mol

Physical Properties
Molecular Weight: 213.216 g/mol	logS: -2.36874	SlogP: 0.26137	Reactive groups: 0

Topological Properties
Globularity: 0.032701	Sterimol/B1: 2.51255	Sterimol/B2: 2.8666	Sterimol/B3: 2.90473
Sterimol/B4: 6.01476	Sterimol/L: 13.2342

Surface and Volume Properties
Accessible surface: 404.757	Positive charged surface: 219.828	Negative charged surface: 179.523	Volume: 195
Hydrophobic surface: 244.305	Hydrophilic surface: 160.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02217928
NCID-ZINC00842417