MMsINC Database Search


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MMsINC code: MMs00567375

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

Oc1ccc(cc1)CC(N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H15N3O/c16-12(9-10-5-7-11(19)8-6-10)15-17-13-3-1-2-4-14(13)18-15/h1-8,12,19H,9,16H2,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6606 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -2.76874	SlogP: 2.60647	Reactive groups: 0

Topological Properties
Globularity: 0.0289376	Sterimol/B1: 2.85573	Sterimol/B2: 3.12452	Sterimol/B3: 3.49385
Sterimol/B4: 4.43317	Sterimol/L: 16.6048

Surface and Volume Properties
Accessible surface: 499.855	Positive charged surface: 301.373	Negative charged surface: 198.482	Volume: 250.625
Hydrophobic surface: 368.755	Hydrophilic surface: 131.1

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.