MMsINC Database Search


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MMsINC code: MMs01289794

Type: Neutral
Formula: C₁₇H₁₄N₅+

SMILES:

[n+]12nnn(c1nc(cc2-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C17H14N5/c1-21-17-18-15(13-8-4-2-5-9-13)12-16(22(17)20-19-21)14-10-6-3-7-11-14/h2-12H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2586 kcal/mol

Physical Properties
Molecular Weight: 288.334 g/mol	logS: -4.98097	SlogP: 2.642	Reactive groups: 0

Topological Properties
Globularity: 0.00446666	Sterimol/B1: 2.1541	Sterimol/B2: 2.34672	Sterimol/B3: 2.51117
Sterimol/B4: 9.84873	Sterimol/L: 14.7134

Surface and Volume Properties
Accessible surface: 522.928	Positive charged surface: 322.439	Negative charged surface: 189.387	Volume: 277.875
Hydrophobic surface: 464.11	Hydrophilic surface: 58.818

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.