MMsINC Database Search


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MMsINC code: MMs03078724

Type: Ionized
Formula: C₉H₈NO₂-

SMILES:

O=C([O-])C\C=C\c1cccnc1

InChI:

InChI=1/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/p-1/b3-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5871 kcal/mol

Physical Properties
Molecular Weight: 162.168 g/mol	logS: -0.74433	SlogP: 0.2348	Reactive groups: 0

Topological Properties
Globularity: 0.0401395	Sterimol/B1: 2.8394	Sterimol/B2: 3.01068	Sterimol/B3: 3.41074
Sterimol/B4: 4.1527	Sterimol/L: 11.9107

Surface and Volume Properties
Accessible surface: 358.975	Positive charged surface: 205.513	Negative charged surface: 153.461	Volume: 158.875
Hydrophobic surface: 240.521	Hydrophilic surface: 118.454

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03078722
PUBCHEM-ZINC03869628