MMsINC Database Search


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MMsINC code: MMs01912776

Type: Neutral
Formula: C₈H₁₄N₃+

SMILES:

[nH+]1cc(N)c(NC(C)C)cc1

InChI:

InChI=1/C8H13N3/c1-6(2)11-8-3-4-10-5-7(8)9/h3-6H,9H2,1-2H3,(H,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.548 kcal/mol

Physical Properties
Molecular Weight: 152.221 g/mol	logS: -0.27411	SlogP: 0.9032	Reactive groups: 0

Topological Properties
Globularity: 0.0887818	Sterimol/B1: 2.30269	Sterimol/B2: 3.23604	Sterimol/B3: 4.08417
Sterimol/B4: 5.27048	Sterimol/L: 10.8232

Surface and Volume Properties
Accessible surface: 364.225	Positive charged surface: 304.182	Negative charged surface: 60.0435	Volume: 167.375
Hydrophobic surface: 195.446	Hydrophilic surface: 168.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs01912777
IBS-ZINC05024729