MMsINC Database Search


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MMsINC code: MMs00480368

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

OC(=O)c1ccc(nc1)N1CCCC1c1ccncc1

InChI:

InChI=1/C15H15N3O2/c19-15(20)12-3-4-14(17-10-12)18-9-1-2-13(18)11-5-7-16-8-6-11/h3-8,10,13H,1-2,9H2,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2741 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -1.39695	SlogP: 2.6118	Reactive groups: 0

Topological Properties
Globularity: 0.182237	Sterimol/B1: 3.03704	Sterimol/B2: 4.53477	Sterimol/B3: 4.64453
Sterimol/B4: 6.03985	Sterimol/L: 12.6505

Surface and Volume Properties
Accessible surface: 488.799	Positive charged surface: 359.017	Negative charged surface: 129.783	Volume: 255.125
Hydrophobic surface: 368.957	Hydrophilic surface: 119.842

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00480369
AURORAFEINCHEMIE-ZINC06732283