MMsINC Database Search


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MMsINC code: MMs02199284

Type: Neutral
Formula: C₁₃H₂₁N₄O₂+

SMILES:

O=C(NCCC[N+](C)(C)C)c1ccc(nc1)\C=N\O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8057 kcal/mol

Physical Properties
Molecular Weight: 265.337 g/mol	logS: -0.2164	SlogP: 0.7158	Reactive groups: 0

Topological Properties
Globularity: 0.0297123	Sterimol/B1: 2.37496	Sterimol/B2: 3.56227	Sterimol/B3: 4.77417
Sterimol/B4: 5.76146	Sterimol/L: 17.8083

Surface and Volume Properties
Accessible surface: 538.852	Positive charged surface: 424.491	Negative charged surface: 114.361	Volume: 266.25
Hydrophobic surface: 318.77	Hydrophilic surface: 220.082

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.