MMsINC Database Search


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MMsINC code: MMs01734925

Type: Ionized
Formula: C₁₀H₉N₂O₃-

SMILES:

O=C1N(Cc2c1cc(N)cc2)CC(=O)[O-]

InChI:

InChI=1/C10H10N2O3/c11-7-2-1-6-4-12(5-9(13)14)10(15)8(6)3-7/h1-3H,4-5,11H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1291 kcal/mol

Physical Properties
Molecular Weight: 205.193 g/mol	logS: -1.52459	SlogP: -0.7591	Reactive groups: 0

Topological Properties
Globularity: 0.0413935	Sterimol/B1: 2.8148	Sterimol/B2: 3.07197	Sterimol/B3: 3.63391
Sterimol/B4: 5.4071	Sterimol/L: 13.3503

Surface and Volume Properties
Accessible surface: 388.147	Positive charged surface: 225.911	Negative charged surface: 162.236	Volume: 181.625
Hydrophobic surface: 189.499	Hydrophilic surface: 198.648

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

search links for this molecule:

Parent related molecule:

MMs01734924
IBS-ZINC00337076