MMsINC Database Search


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MMsINC code: MMs01120306

Type: Ionized
Formula: C₈H₇N₂O₃-

SMILES:

O=C([O-])c1cc(ncc1)NC(=O)C

InChI:

InChI=1/C8H8N2O3/c1-5(11)10-7-4-6(8(12)13)2-3-9-7/h2-4H,1H3,(H,12,13)(H,9,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2285 kcal/mol

Physical Properties
Molecular Weight: 179.155 g/mol	logS: -0.8773	SlogP: -0.5965	Reactive groups: 0

Topological Properties
Globularity: 0.0102854	Sterimol/B1: 2.37792	Sterimol/B2: 2.37925	Sterimol/B3: 4.04537
Sterimol/B4: 4.80954	Sterimol/L: 12.5511

Surface and Volume Properties
Accessible surface: 362.158	Positive charged surface: 197.61	Negative charged surface: 164.547	Volume: 158.5
Hydrophobic surface: 196.379	Hydrophilic surface: 165.779

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:

MMs01120305
COMBIBLOCK-ZINC02559887