MMsINC Database Search


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MMsINC code: MMs03519291

Type: Neutral
Formula: C₁₃H₁₇N₄O+

SMILES:

O=C(NCCC[n+]1cc[nH]c1)c1ccc(nc1)C

InChI:

InChI=1/C13H16N4O/c1-11-3-4-12(9-16-11)13(18)15-5-2-7-17-8-6-14-10-17/h3-4,6,8-10H,2,5,7H2,1H3,(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5237 kcal/mol

Physical Properties
Molecular Weight: 245.306 g/mol	logS: -1.05621	SlogP: 1.09212	Reactive groups: 0

Topological Properties
Globularity: 0.0323621	Sterimol/B1: 2.43014	Sterimol/B2: 3.5775	Sterimol/B3: 3.59503
Sterimol/B4: 5.8385	Sterimol/L: 16.8793

Surface and Volume Properties
Accessible surface: 515.492	Positive charged surface: 411.142	Negative charged surface: 104.35	Volume: 247.75
Hydrophobic surface: 351.536	Hydrophilic surface: 163.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.