MMsINC Database Search


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MMsINC code: MMs02809288

Type: Neutral
Formula: C₁₁H₈N₂O₃

SMILES:

OC(=O)c1cc2c(nc1C(=O)N)cccc2

InChI:

InChI=1/C11H8N2O3/c12-10(14)9-7(11(15)16)5-6-3-1-2-4-8(6)13-9/h1-5H,(H2,12,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6482 kcal/mol

Physical Properties
Molecular Weight: 216.196 g/mol	logS: -2.34786	SlogP: 1.0319	Reactive groups: 0

Topological Properties
Globularity: 0.0332415	Sterimol/B1: 2.67349	Sterimol/B2: 3.33332	Sterimol/B3: 4.12216
Sterimol/B4: 4.56321	Sterimol/L: 11.2926

Surface and Volume Properties
Accessible surface: 402.736	Positive charged surface: 224.547	Negative charged surface: 172.371	Volume: 188.25
Hydrophobic surface: 196.352	Hydrophilic surface: 206.384

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs02809289
PUBCHEM-ZINC01462349