MMsINC Database Search


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MMsINC code: MMs00596172

Type: Neutral
Formula: C₁₃H₁₄N₅+

SMILES:

[nH+]1c2ncnc(NCCc3ccccc3)c2[nH]c1

InChI:

InChI=1/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-13(16-8-15-11)18-9-17-12/h1-5,8-9H,6-7H2,(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)=28.5321 kcal/mol

Physical Properties
Molecular Weight: 240.29 g/mol	logS: -3.38464	SlogP: 1.42657	Reactive groups: 0

Topological Properties
Globularity: 0.0581659	Sterimol/B1: 3.63882	Sterimol/B2: 3.64926	Sterimol/B3: 4.04273
Sterimol/B4: 4.60391	Sterimol/L: 15.755

Surface and Volume Properties
Accessible surface: 483.358	Positive charged surface: 359.192	Negative charged surface: 124.166	Volume: 239.75
Hydrophobic surface: 290.137	Hydrophilic surface: 193.221

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

MMs00596173
CHEMBRIDGE-ZINC00213800