MMsINC Database Search


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MMsINC code: MMs01427423

Type: Ionized
Formula: C₁₄H₁₈N₃O₂+

SMILES:

o1cccc1C([NH+](C)C)CNC(=O)c1ccncc1

InChI:

InChI=1/C14H17N3O2/c1-17(2)12(13-4-3-9-19-13)10-16-14(18)11-5-7-15-8-6-11/h3-9,12H,10H2,1-2H3,(H,16,18)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5348 kcal/mol

Physical Properties
Molecular Weight: 260.317 g/mol	logS: -1.66584	SlogP: 0.3857	Reactive groups: 0

Topological Properties
Globularity: 0.0987525	Sterimol/B1: 2.43071	Sterimol/B2: 2.50944	Sterimol/B3: 4.68572
Sterimol/B4: 5.83568	Sterimol/L: 15.1239

Surface and Volume Properties
Accessible surface: 503.965	Positive charged surface: 376.701	Negative charged surface: 127.264	Volume: 266.125
Hydrophobic surface: 417.404	Hydrophilic surface: 86.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs01427422
ENAMINE-ZINC03413545