MMsINC Database Search


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MMsINC code: MMs02363098

Type: Ionized
Formula: C₁₂H₉N₂O₂-

SMILES:

O=C([O-])c1ccccc1\N=C\c1[nH]ccc1

InChI:

InChI=1/C12H10N2O2/c15-12(16)10-5-1-2-6-11(10)14-8-9-4-3-7-13-9/h1-8,13H,(H,15,16)/p-1/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7109 kcal/mol

Physical Properties
Molecular Weight: 213.216 g/mol	logS: -2.13561	SlogP: 1.1288	Reactive groups: 0

Topological Properties
Globularity: 0.0776384	Sterimol/B1: 3.34123	Sterimol/B2: 3.43893	Sterimol/B3: 3.62049
Sterimol/B4: 5.1565	Sterimol/L: 13.6605

Surface and Volume Properties
Accessible surface: 424.275	Positive charged surface: 211.362	Negative charged surface: 212.913	Volume: 202.125
Hydrophobic surface: 280.938	Hydrophilic surface: 143.337

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:

MMs02363097
NCID-ZINC01753188