MMsINC Database Search


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MMsINC code: MMs02143585

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)N2CCNCC2)c1C

InChI:

InChI=1/C15H17N3O2/c1-11-13(15(19)18-9-7-16-8-10-18)14(17-20-11)12-5-3-2-4-6-12/h2-6,16H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4179 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.69572	SlogP: 1.69542	Reactive groups: 0

Topological Properties
Globularity: 0.162674	Sterimol/B1: 2.57213	Sterimol/B2: 3.88934	Sterimol/B3: 4.22287
Sterimol/B4: 8.46719	Sterimol/L: 11.8696

Surface and Volume Properties
Accessible surface: 470.104	Positive charged surface: 290.887	Negative charged surface: 179.217	Volume: 263.75
Hydrophobic surface: 389.699	Hydrophilic surface: 80.405

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02143586
MAYBRIDGE-ZINC00158506