MMsINC Database Search


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MMsINC code: MMs02230679

Type: Neutral
Formula: C₉H₆N₂O₃

SMILES:

Oc1c2c(nccc2)cnc1C(O)=O

InChI:

InChI=1/C9H6N2O3/c12-8-5-2-1-3-10-6(5)4-11-7(8)9(13)14/h1-4,12H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6972 kcal/mol

Physical Properties
Molecular Weight: 190.158 g/mol	logS: -0.47565	SlogP: 1.0336	Reactive groups: 0

Topological Properties
Globularity: 0.00469179	Sterimol/B1: 2.13155	Sterimol/B2: 2.20922	Sterimol/B3: 3.11659
Sterimol/B4: 5.23782	Sterimol/L: 11.9869

Surface and Volume Properties
Accessible surface: 354.7	Positive charged surface: 231.344	Negative charged surface: 117.82	Volume: 160.5
Hydrophobic surface: 180.509	Hydrophilic surface: 174.191

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02230680
NCID-ZINC01570308