MMsINC Database Search


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MMsINC code: MMs01294259

Type: Ionized
Formula: C₁₅H₁₅N₄O₂-

SMILES:

O=C([O-])c1ccccc1Nc1nc(ncc1)N1CCCC1

InChI:

InChI=1/C15H16N4O2/c20-14(21)11-5-1-2-6-12(11)17-13-7-8-16-15(18-13)19-9-3-4-10-19/h1-2,5-8H,3-4,9-10H2,(H,20,21)(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3952 kcal/mol

Physical Properties
Molecular Weight: 283.311 g/mol	logS: -3.5307	SlogP: 1.1839	Reactive groups: 0

Topological Properties
Globularity: 0.02465	Sterimol/B1: 2.90226	Sterimol/B2: 3.03401	Sterimol/B3: 5.16776
Sterimol/B4: 5.35987	Sterimol/L: 16.1516

Surface and Volume Properties
Accessible surface: 519.435	Positive charged surface: 346.701	Negative charged surface: 172.734	Volume: 266.5
Hydrophobic surface: 391.493	Hydrophilic surface: 127.942

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:

MMs01294258
ENAMINE-ZINC03171184