MMsINC Database Search


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MMsINC code: MMs01014364

Type: Ionized
Formula: C₁₆H₁₄N₃O₂-

SMILES:

O=C([O-])CCc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C16H15N3O2/c1-11-18-14-3-2-10-17-16(14)19(11)13-7-4-12(5-8-13)6-9-15(20)21/h2-5,7-8,10H,6,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.734 kcal/mol

Physical Properties
Molecular Weight: 280.307 g/mol	logS: -3.6669	SlogP: 1.41139	Reactive groups: 0

Topological Properties
Globularity: 0.0403956	Sterimol/B1: 2.13085	Sterimol/B2: 2.82507	Sterimol/B3: 3.5919
Sterimol/B4: 8.21975	Sterimol/L: 15.9788

Surface and Volume Properties
Accessible surface: 513.914	Positive charged surface: 298.153	Negative charged surface: 215.761	Volume: 269.625
Hydrophobic surface: 386.33	Hydrophilic surface: 127.584

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01014363
CHEMDIV-ZINC06751394