MMsINC Database Search


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MMsINC code: MMs02110230

Type: Neutral
Formula: C₁₅H₁₁N₃O₂

SMILES:

OC(=O)c1ccc(Nc2nc3c(nc2)cccc3)cc1

InChI:

InChI=1/C15H11N3O2/c19-15(20)10-5-7-11(8-6-10)17-14-9-16-12-3-1-2-4-13(12)18-14/h1-9H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9381 kcal/mol

Physical Properties
Molecular Weight: 265.272 g/mol	logS: -2.58506	SlogP: 3.0716	Reactive groups: 0

Topological Properties
Globularity: 0.0219347	Sterimol/B1: 2.46441	Sterimol/B2: 2.99311	Sterimol/B3: 3.3539
Sterimol/B4: 6.27202	Sterimol/L: 14.9664

Surface and Volume Properties
Accessible surface: 475.305	Positive charged surface: 283.683	Negative charged surface: 191.622	Volume: 245.25
Hydrophobic surface: 319.784	Hydrophilic surface: 155.521

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

MMs02110231
KEYORGANICS-ZINC02508407