MMsINC Database Search


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MMsINC code: MMs00867636

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

Oc1ccccc1-c1nc(cc(n1)NCCO)C

InChI:

InChI=1/C13H15N3O2/c1-9-8-12(14-6-7-17)16-13(15-9)10-4-2-3-5-11(10)18/h2-5,8,17-18H,6-7H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5659 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.83002	SlogP: 1.56182	Reactive groups: 0

Topological Properties
Globularity: 0.01934	Sterimol/B1: 1.969	Sterimol/B2: 2.49784	Sterimol/B3: 2.82543
Sterimol/B4: 8.64229	Sterimol/L: 14.5788

Surface and Volume Properties
Accessible surface: 487.549	Positive charged surface: 337.194	Negative charged surface: 144.763	Volume: 238.375
Hydrophobic surface: 351.645	Hydrophilic surface: 135.904

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.