MMsINC Database Search


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MMsINC code: MMs02992203

Type: Ionized
Formula: C₈H₉N₂O₃-

SMILES:

OC(C(N)C(=O)[O-])c1cccnc1

InChI:

InChI=1/C8H10N2O3/c9-6(8(12)13)7(11)5-2-1-3-10-4-5/h1-4,6-7,11H,9H2,(H,12,13)/p-1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.149 kcal/mol

Physical Properties
Molecular Weight: 181.171 g/mol	logS: 0.15459	SlogP: -1.7123	Reactive groups: 0

Topological Properties
Globularity: 0.127444	Sterimol/B1: 2.69075	Sterimol/B2: 2.73673	Sterimol/B3: 3.2395
Sterimol/B4: 4.44659	Sterimol/L: 11.6766

Surface and Volume Properties
Accessible surface: 351.273	Positive charged surface: 212.385	Negative charged surface: 138.888	Volume: 160.625
Hydrophobic surface: 177.904	Hydrophilic surface: 173.369

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02992202
PUBCHEM-ZINC03091357