MMsINC Database Search


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MMsINC code: MMs03098724

Type: Ionized
Formula: C₁₁H₉N₂O₂-

SMILES:

O=C([O-])C(N)c1c2c(ncc1)cccc2

InChI:

InChI=1/C11H10N2O2/c12-10(11(14)15)8-5-6-13-9-4-2-1-3-7(8)9/h1-6,10H,12H2,(H,14,15)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8101 kcal/mol

Physical Properties
Molecular Weight: 201.205 g/mol	logS: -1.89463	SlogP: 0.08	Reactive groups: 0

Topological Properties
Globularity: 0.0765262	Sterimol/B1: 2.51234	Sterimol/B2: 3.277	Sterimol/B3: 3.54797
Sterimol/B4: 6.77732	Sterimol/L: 11.9679

Surface and Volume Properties
Accessible surface: 376.573	Positive charged surface: 204.628	Negative charged surface: 167.785	Volume: 187.25
Hydrophobic surface: 227.009	Hydrophilic surface: 149.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03098723
PUBCHEM-ZINC04202353