MMsINC Database Search


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MMsINC code: MMs00480343

Type: Ionized
Formula: C₁₅H₁₄N₃O₂-

SMILES:

O=C([O-])c1cccnc1N1CCCC1c1cccnc1

InChI:

InChI=1/C15H15N3O2/c19-15(20)12-5-2-8-17-14(12)18-9-3-6-13(18)11-4-1-7-16-10-11/h1-2,4-5,7-8,10,13H,3,6,9H2,(H,19,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2581 kcal/mol

Physical Properties
Molecular Weight: 268.296 g/mol	logS: -1.6574	SlogP: 1.2771	Reactive groups: 0

Topological Properties
Globularity: 0.3949	Sterimol/B1: 2.52562	Sterimol/B2: 3.26139	Sterimol/B3: 6.35023
Sterimol/B4: 7.50826	Sterimol/L: 10.8637

Surface and Volume Properties
Accessible surface: 464.761	Positive charged surface: 314.689	Negative charged surface: 150.072	Volume: 255.75
Hydrophobic surface: 372.175	Hydrophilic surface: 92.586

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00480342
AURORAFEINCHEMIE-ZINC06732265