MMsINC Database Search


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MMsINC code: MMs01559483

Type: Tautomer
Formula: C₁₅H₁₇N₄O+

SMILES:

O=C1N(CC(=N)C1n1cc[n+](c1)C)c1ccc(cc1)C

InChI:

InChI=1/C15H17N4O/c1-11-3-5-12(6-4-11)19-9-13(16)14(15(19)20)18-8-7-17(2)10-18/h3-8,10,14,16H,9H2,1-2H3/q+1/b16-13-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9184 kcal/mol

Physical Properties
Molecular Weight: 269.328 g/mol	logS: -2.79804	SlogP: 1.68339	Reactive groups: 0

Topological Properties
Globularity: 0.0577614	Sterimol/B1: 2.80705	Sterimol/B2: 3.55178	Sterimol/B3: 3.64274
Sterimol/B4: 6.15464	Sterimol/L: 16.2145

Surface and Volume Properties
Accessible surface: 512.848	Positive charged surface: 370.094	Negative charged surface: 142.754	Volume: 265.25
Hydrophobic surface: 358.541	Hydrophilic surface: 154.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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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Parent related molecule:

MMs01559482
ENAMINE-ZINC04864870