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MMsINC code: MMs02001384

Type: Neutral
Formula: C₁₄H₁₆N₅+

SMILES:

[nH+]1c2ncnc(NCCCc3ccccc3)c2[nH]c1

InChI:

InChI=1/C14H15N5/c1-2-5-11(6-3-1)7-4-8-15-13-12-14(17-9-16-12)19-10-18-13/h1-3,5-6,9-10H,4,7-8H2,(H2,15,16,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3378 kcal/mol

Physical Properties
Molecular Weight: 254.317 g/mol	logS: -3.58641	SlogP: 1.81667	Reactive groups: 0

Topological Properties
Globularity: 0.0485658	Sterimol/B1: 3.62057	Sterimol/B2: 3.64393	Sterimol/B3: 3.64433
Sterimol/B4: 5.71789	Sterimol/L: 16.6515

Surface and Volume Properties
Accessible surface: 513.149	Positive charged surface: 387.394	Negative charged surface: 125.756	Volume: 257.625
Hydrophobic surface: 318.77	Hydrophilic surface: 194.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs02001385
IFLAB-ZINC02719616