MMsINC Database Search


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MMsINC code: MMs01066850

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C(NCCC)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C13H15N3O/c1-2-8-14-13(17)12-9-11(15-16-12)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9419 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -3.04413	SlogP: 2.2165	Reactive groups: 0

Topological Properties
Globularity: 0.00757582	Sterimol/B1: 2.37653	Sterimol/B2: 2.377	Sterimol/B3: 3.68218
Sterimol/B4: 3.83364	Sterimol/L: 17.4383

Surface and Volume Properties
Accessible surface: 479.34	Positive charged surface: 293.634	Negative charged surface: 185.706	Volume: 231.625
Hydrophobic surface: 347.677	Hydrophilic surface: 131.663

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.