MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01902156

Type: Neutral
Formula: C₁₅H₁₈N₅+

SMILES:

[NH+]1(CCN(CC1)c1ncnc2c1[nH]c1c2cccc1)C

InChI:

InChI=1/C15H17N5/c1-19-6-8-20(9-7-19)15-14-13(16-10-17-15)11-4-2-3-5-12(11)18-14/h2-5,10,18H,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8931 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -2.65413	SlogP: 0.4458	Reactive groups: 0

Topological Properties
Globularity: 0.0443805	Sterimol/B1: 2.70919	Sterimol/B2: 3.1351	Sterimol/B3: 4.16053
Sterimol/B4: 7.2495	Sterimol/L: 15.3918

Surface and Volume Properties
Accessible surface: 499.049	Positive charged surface: 384.186	Negative charged surface: 109.65	Volume: 268.5
Hydrophobic surface: 367.08	Hydrophilic surface: 131.969

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01902157
IBS-ZINC04860165