MMsINC Database Search


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MMsINC code: MMs00821164

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1\C=C\CN1CCN(CC1)C

InChI:

InChI=1/C14H19N3O2/c1-15-9-11-16(12-10-15)8-4-6-13-5-2-3-7-14(13)17(18)19/h2-7H,8-12H2,1H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8489 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -2.59911	SlogP: 1.8554	Reactive groups: 0

Topological Properties
Globularity: 0.0654845	Sterimol/B1: 2.53395	Sterimol/B2: 3.71521	Sterimol/B3: 4.72289
Sterimol/B4: 5.4465	Sterimol/L: 15.4271

Surface and Volume Properties
Accessible surface: 509.446	Positive charged surface: 345.16	Negative charged surface: 164.285	Volume: 259
Hydrophobic surface: 414.443	Hydrophilic surface: 95.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00821165
CHEMBRIDGE-ZINC04989038