MMsINC Database Search


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MMsINC code: MMs01884950

Type: Neutral
Formula: C₁₆H₁₇N₄O+

SMILES:

O(C)c1ccc(N=Nc2[n+](c3c(n2C)cccc3)C)cc1

InChI:

InChI=1/C16H17N4O/c1-19-14-6-4-5-7-15(14)20(2)16(19)18-17-12-8-10-13(21-3)11-9-12/h4-11H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3144 kcal/mol

Physical Properties
Molecular Weight: 281.339 g/mol	logS: -4.11313	SlogP: 4.1452	Reactive groups: 0

Topological Properties
Globularity: 0.00717608	Sterimol/B1: 2.07221	Sterimol/B2: 2.50864	Sterimol/B3: 2.51329
Sterimol/B4: 7.10874	Sterimol/L: 17.6431

Surface and Volume Properties
Accessible surface: 534.975	Positive charged surface: 385.816	Negative charged surface: 149.159	Volume: 283
Hydrophobic surface: 460.62	Hydrophilic surface: 74.355

Pharmacophoric Properties
Hydrogen bond donors: 0	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.