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MMsINC code: MMs01898985

Type: Tautomer
Formula: C₁₇H₂₂N₅+

SMILES:

[NH+]1(CCCC1)CCNc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C17H21N5/c1-12-4-5-14-13(10-12)15-16(21-14)17(20-11-19-15)18-6-9-22-7-2-3-8-22/h4-5,10-11,21H,2-3,6-9H2,1H3,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1311 kcal/mol

Physical Properties
Molecular Weight: 296.398 g/mol	logS: -3.40064	SlogP: 1.51012	Reactive groups: 0

Topological Properties
Globularity: 0.0184809	Sterimol/B1: 2.90613	Sterimol/B2: 3.35428	Sterimol/B3: 4.59784
Sterimol/B4: 5.29614	Sterimol/L: 18.9766

Surface and Volume Properties
Accessible surface: 583.857	Positive charged surface: 438.378	Negative charged surface: 139.118	Volume: 302.875
Hydrophobic surface: 450.459	Hydrophilic surface: 133.398

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01898984
IBS-ZINC04824540