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MMsINC code: MMs02614151

Type: Neutral
Formula: C₁₆H₁₈N₅+

SMILES:

[nH+]1ccn(c1)CCCNc1ncc(cn1)-c1ccccc1

InChI:

InChI=1/C16H17N5/c1-2-5-14(6-3-1)15-11-19-16(20-12-15)18-7-4-9-21-10-8-17-13-21/h1-3,5-6,8,10-13H,4,7,9H2,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1705 kcal/mol

Physical Properties
Molecular Weight: 280.355 g/mol	logS: -3.58227	SlogP: 2.5278	Reactive groups: 0

Topological Properties
Globularity: 0.0261069	Sterimol/B1: 3.40288	Sterimol/B2: 3.40446	Sterimol/B3: 3.53326
Sterimol/B4: 3.84636	Sterimol/L: 19.9469

Surface and Volume Properties
Accessible surface: 569.128	Positive charged surface: 450.099	Negative charged surface: 113.055	Volume: 287.875
Hydrophobic surface: 404.555	Hydrophilic surface: 164.573

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02614152
PEAKDALE-ZINC01736560