MMsINC Database Search


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MMsINC code: MMs00256067

Type: Ionized
Formula: C₁₄H₁₆N₃O₂-

SMILES:

O=C([O-])CCCCCNc1ncnc2c1cccc2

InChI:

InChI=1/C14H17N3O2/c18-13(19)8-2-1-5-9-15-14-11-6-3-4-7-12(11)16-10-17-14/h3-4,6-7,10H,1-2,5,8-9H2,(H,18,19)(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.535 kcal/mol

Physical Properties
Molecular Weight: 258.301 g/mol	logS: -2.98566	SlogP: 1.352	Reactive groups: 0

Topological Properties
Globularity: 0.0126137	Sterimol/B1: 2.37351	Sterimol/B2: 2.37472	Sterimol/B3: 2.56765
Sterimol/B4: 7.26825	Sterimol/L: 17.8827

Surface and Volume Properties
Accessible surface: 514.128	Positive charged surface: 326.391	Negative charged surface: 182.201	Volume: 254.75
Hydrophobic surface: 333.462	Hydrophilic surface: 180.666

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:

MMs00256066
ASINEX-ZINC01744299