MMsINC Database Search


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MMsINC code: MMs00016402

Type: Neutral
Formula: C₁₀H₁₇N₃+2

SMILES:

[NH3+]Cc1cc(ccc1)CNC(=[NH2+])C

InChI:

InChI=1/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9063 kcal/mol

Physical Properties
Molecular Weight: 179.267 g/mol	logS: -1.35527	SlogP: -0.7716	Reactive groups: 1

Topological Properties
Globularity: 0.121854	Sterimol/B1: 2.20733	Sterimol/B2: 2.88058	Sterimol/B3: 4.58136
Sterimol/B4: 5.63373	Sterimol/L: 12.2278

Surface and Volume Properties
Accessible surface: 427.783	Positive charged surface: 335.776	Negative charged surface: 92.0068	Volume: 199.125
Hydrophobic surface: 268.999	Hydrophilic surface: 158.784

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00016403
ACROSORGANICS-ZINC03951312