MMsINC Database Search


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MMsINC code: MMs00354450

Type: Neutral
Formula: C₁₃H₁₉N₃O

SMILES:

O=C(Nc1ccccc1)N\N=C(/CCCC)\C

InChI:

InChI=1/C13H19N3O/c1-3-4-8-11(2)15-16-13(17)14-12-9-6-5-7-10-12/h5-7,9-10H,3-4,8H2,1-2H3,(H2,14,16,17)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7772 kcal/mol

Physical Properties
Molecular Weight: 233.315 g/mol	logS: -3.21316	SlogP: 3.3742	Reactive groups: 0

Topological Properties
Globularity: 0.0476405	Sterimol/B1: 2.40487	Sterimol/B2: 2.54977	Sterimol/B3: 4.37904
Sterimol/B4: 5.94858	Sterimol/L: 16.6903

Surface and Volume Properties
Accessible surface: 511.122	Positive charged surface: 334.454	Negative charged surface: 176.669	Volume: 246.125
Hydrophobic surface: 409.575	Hydrophilic surface: 101.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.