MMsINC Database Search


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MMsINC code: MMs02154824

Type: Ionized
Formula: C₇H₅N₂O₃-

SMILES:

O=C(N)c1ccc(nc1)C(=O)[O-]

InChI:

InChI=1/C7H6N2O3/c8-6(10)4-1-2-5(7(11)12)9-3-4/h1-3H,(H2,8,10)(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5209 kcal/mol

Physical Properties
Molecular Weight: 165.128 g/mol	logS: -0.76163	SlogP: -1.456	Reactive groups: 0

Topological Properties
Globularity: 0.00876127	Sterimol/B1: 2.14748	Sterimol/B2: 2.31772	Sterimol/B3: 2.50799
Sterimol/B4: 4.83257	Sterimol/L: 11.3991

Surface and Volume Properties
Accessible surface: 327.526	Positive charged surface: 170.381	Negative charged surface: 157.145	Volume: 138.5
Hydrophobic surface: 110.815	Hydrophilic surface: 216.711

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

MMs02154823
MAYBRIDGE-ZINC01042836