MMsINC Database Search


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MMsINC code: MMs02294774

Type: Ionized
Formula: C₉H₁₆N₃+

SMILES:

[NH+](CCNc1ncccc1)(C)C

InChI:

InChI=1/C9H15N3/c1-12(2)8-7-11-9-5-3-4-6-10-9/h3-6H,7-8H2,1-2H3,(H,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7111 kcal/mol

Physical Properties
Molecular Weight: 166.248 g/mol	logS: -0.10796	SlogP: -0.362	Reactive groups: 0

Topological Properties
Globularity: 0.0401494	Sterimol/B1: 2.24686	Sterimol/B2: 2.67559	Sterimol/B3: 3.59808
Sterimol/B4: 4.40553	Sterimol/L: 13.7757

Surface and Volume Properties
Accessible surface: 406.307	Positive charged surface: 338.37	Negative charged surface: 67.9366	Volume: 186.375
Hydrophobic surface: 301.745	Hydrophilic surface: 104.562

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

search links for this molecule:

Parent related molecule:

MMs02294772
NCID-ZINC01656269