MMsINC Database Search


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MMsINC code: MMs01978386

Type: Neutral
Formula: C₁₃H₁₄N₅+

SMILES:

[nH+]1c2ncnc(NCc3ccc(cc3)C)c2[nH]c1

InChI:

InChI=1/C13H13N5/c1-9-2-4-10(5-3-9)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9631 kcal/mol

Physical Properties
Molecular Weight: 240.29 g/mol	logS: -3.79709	SlogP: 1.95892	Reactive groups: 0

Topological Properties
Globularity: 0.0613877	Sterimol/B1: 3.63717	Sterimol/B2: 3.64962	Sterimol/B3: 3.93993
Sterimol/B4: 5.50883	Sterimol/L: 15.2686

Surface and Volume Properties
Accessible surface: 487.647	Positive charged surface: 359.35	Negative charged surface: 128.297	Volume: 237.75
Hydrophobic surface: 297.703	Hydrophilic surface: 189.944

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

MMs01978387
IFLAB-ZINC00385656