MMsINC Database Search


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MMsINC code: MMs00830312

Type: Ionized
Formula: C₁₅H₁₀N₃O₂-

SMILES:

O=C([O-])c1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8693 kcal/mol

Physical Properties
Molecular Weight: 264.264 g/mol	logS: -4.29585	SlogP: 1.7369	Reactive groups: 0

Topological Properties
Globularity: 0.032409	Sterimol/B1: 2.41165	Sterimol/B2: 2.499	Sterimol/B3: 3.39902
Sterimol/B4: 6.72111	Sterimol/L: 15.7482

Surface and Volume Properties
Accessible surface: 478.113	Positive charged surface: 247.07	Negative charged surface: 225.865	Volume: 243.625
Hydrophobic surface: 313.418	Hydrophilic surface: 164.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00830311
CHEMDIV-ZINC00064867