MMsINC Database Search


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MMsINC code: MMs01997411

Type: Neutral
Formula: C₁₆H₁₉N₅+2

SMILES:

[nH+]1ccccc1N1CCN(CC1)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C16H17N5/c1-2-6-14-13(5-1)18-16(19-14)21-11-9-20(10-12-21)15-7-3-4-8-17-15/h1-8H,9-12H2,(H,18,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.803 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -3.20866	SlogP: 1.1227	Reactive groups: 0

Topological Properties
Globularity: 0.0461159	Sterimol/B1: 2.83	Sterimol/B2: 3.21763	Sterimol/B3: 4.30506
Sterimol/B4: 4.7025	Sterimol/L: 17.242

Surface and Volume Properties
Accessible surface: 529.691	Positive charged surface: 396.506	Negative charged surface: 133.186	Volume: 283.625
Hydrophobic surface: 412.755	Hydrophilic surface: 116.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs01997412
IFLAB-ZINC02707557