MMsINC Database Search


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MMsINC code: MMs02410013

Type: Neutral
Formula: C₉H₁₂N₃+

SMILES:

[N+](#N)c1ccc(NCCC)cc1

InChI:

InChI=1/C9H12N3/c1-2-7-11-8-3-5-9(12-10)6-4-8/h3-6,11H,2,7H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2443 kcal/mol

Physical Properties
Molecular Weight: 162.216 g/mol	logS: -1.75094	SlogP: 2.99308	Reactive groups: 0

Topological Properties
Globularity: 0.0213537	Sterimol/B1: 2.37555	Sterimol/B2: 2.37686	Sterimol/B3: 3.2719
Sterimol/B4: 4.49935	Sterimol/L: 14.2237

Surface and Volume Properties
Accessible surface: 388.755	Positive charged surface: 223.013	Negative charged surface: 165.743	Volume: 171
Hydrophobic surface: 279.48	Hydrophilic surface: 109.275

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

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Ions/Tautomers related molecules: no related molecules available.