MMsINC Database Search


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MMsINC code: MMs01583701

Type: Neutral
Formula: C₂₁H₁₆N₅+

SMILES:

[nH+]1c2c([nH]c1-c1nn(nc1-c1ccccc1)-c1ccccc1)cccc2

InChI:

InChI=1/C21H15N5/c1-3-9-15(10-4-1)19-20(21-22-17-13-7-8-14-18(17)23-21)25-26(24-19)16-11-5-2-6-12-16/h1-14H,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1023 kcal/mol

Physical Properties
Molecular Weight: 338.394 g/mol	logS: -6.504	SlogP: 3.8967	Reactive groups: 0

Topological Properties
Globularity: 0.039532	Sterimol/B1: 2.34853	Sterimol/B2: 3.55655	Sterimol/B3: 3.58941
Sterimol/B4: 10.4413	Sterimol/L: 16.9375

Surface and Volume Properties
Accessible surface: 608.447	Positive charged surface: 342.686	Negative charged surface: 265.761	Volume: 331.25
Hydrophobic surface: 532.371	Hydrophilic surface: 76.076

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01583702
ENAMINE-ZINC05072597