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MMsINC code: MMs00918539

Type: Neutral
Formula: C₁₄H₁₆N₃+

SMILES:

[NH3+]CCCc1[nH]c2c3c(ccc2n1)cccc3

InChI:

InChI=1/C14H15N3/c15-9-3-6-13-16-12-8-7-10-4-1-2-5-11(10)14(12)17-13/h1-2,4-5,7-8H,3,6,9,15H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4268 kcal/mol

Physical Properties
Molecular Weight: 226.303 g/mol	logS: -3.41805	SlogP: 1.89057	Reactive groups: 0

Topological Properties
Globularity: 0.0119835	Sterimol/B1: 2.37434	Sterimol/B2: 2.38529	Sterimol/B3: 3.61107
Sterimol/B4: 5.30455	Sterimol/L: 16.1169

Surface and Volume Properties
Accessible surface: 473.649	Positive charged surface: 335.081	Negative charged surface: 128.238	Volume: 233.75
Hydrophobic surface: 357.804	Hydrophilic surface: 115.845

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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Ions/Tautomers related molecules

MMs00918540
CHEMDIV-ZINC03902914