MMsINC Database Search


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MMsINC code: MMs00834200

Type: Ionized
Formula: C₁₃H₁₄N₃O₂-

SMILES:

O=C([O-])C(Nc1ncnc2c1cccc2)CCC

InChI:

InChI=1/C13H15N3O2/c1-2-5-11(13(17)18)16-12-9-6-3-4-7-10(9)14-8-15-12/h3-4,6-8,11H,2,5H2,1H3,(H,17,18)(H,14,15,16)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9414 kcal/mol

Physical Properties
Molecular Weight: 244.274 g/mol	logS: -3.54263	SlogP: 0.9603	Reactive groups: 0

Topological Properties
Globularity: 0.178938	Sterimol/B1: 2.45581	Sterimol/B2: 2.56487	Sterimol/B3: 5.43792
Sterimol/B4: 6.82496	Sterimol/L: 12.7911

Surface and Volume Properties
Accessible surface: 467.387	Positive charged surface: 279.773	Negative charged surface: 183.329	Volume: 234.625
Hydrophobic surface: 298.556	Hydrophilic surface: 168.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00834199
CHEMDIV-ZINC00132656