MMsINC Database Search


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MMsINC code: MMs03516590

Type: Neutral
Formula: C₁₇H₁₇N₅

SMILES:

n1n(C)c(N)c(N=Nc2ccccc2C)c1-c1ccccc1

InChI:

InChI=1/C17H17N5/c1-12-8-6-7-11-14(12)19-20-16-15(21-22(2)17(16)18)13-9-4-3-5-10-13/h3-11H,18H2,1-2H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5798 kcal/mol

Physical Properties
Molecular Weight: 291.358 g/mol	logS: -4.19552	SlogP: 4.75232	Reactive groups: 0

Topological Properties
Globularity: 0.0254991	Sterimol/B1: 2.64486	Sterimol/B2: 2.88449	Sterimol/B3: 4.88496
Sterimol/B4: 7.05911	Sterimol/L: 14.4025

Surface and Volume Properties
Accessible surface: 551.13	Positive charged surface: 331.996	Negative charged surface: 219.134	Volume: 292.375
Hydrophobic surface: 502.959	Hydrophilic surface: 48.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.