MMsINC Database Search


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MMsINC code: MMs03610319

Type: Ionized
Formula: C₁₁H₉N₂O₃-

SMILES:

O=C1Nc2c(NC(=C1)C)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C11H10N2O3/c1-6-4-10(14)13-8-3-2-7(11(15)16)5-9(8)12-6/h2-5,12H,1H3,(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)=48.3208 kcal/mol

Physical Properties
Molecular Weight: 217.204 g/mol	logS: -2.34085	SlogP: 0.3179	Reactive groups: 0

Topological Properties
Globularity: 0.00853989	Sterimol/B1: 2.37344	Sterimol/B2: 2.37428	Sterimol/B3: 2.80556
Sterimol/B4: 6.4279	Sterimol/L: 12.6857

Surface and Volume Properties
Accessible surface: 398.585	Positive charged surface: 197.352	Negative charged surface: 201.233	Volume: 194.625
Hydrophobic surface: 228.931	Hydrophilic surface: 169.654

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03610318
PUBCHEM-ZINC06202724