MMsINC Database Search


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MMsINC code: MMs00259589

Type: Neutral
Formula: C₁₃H₂₂N₄O₂+2

SMILES:

O=C(NCC[N+](C)(C)C)c1cc([n+](cc1)C)\C=N\O

InChI:

InChI=1/C13H20N4O2/c1-16-7-5-11(9-12(16)10-15-19)13(18)14-6-8-17(2,3)4/h5,7,9-10H,6,8H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.596 kcal/mol

Physical Properties
Molecular Weight: 266.345 g/mol	logS: 0.11575	SlogP: 0.1144	Reactive groups: 0

Topological Properties
Globularity: 0.0312972	Sterimol/B1: 2.69703	Sterimol/B2: 3.57304	Sterimol/B3: 3.57656
Sterimol/B4: 7.09503	Sterimol/L: 16.1984

Surface and Volume Properties
Accessible surface: 535.194	Positive charged surface: 440.677	Negative charged surface: 94.5176	Volume: 270.625
Hydrophobic surface: 296.927	Hydrophilic surface: 238.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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: no related molecules available.