MMsINC Database Search


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MMsINC code: MMs02295461

Type: Neutral
Formula: C₆H₁₀N₃+

SMILES:

[n+]1(N)cc(ccc1N)C

InChI:

InChI=1/C6H9N3/c1-5-2-3-6(7)9(8)4-5/h2-4,7H,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9064 kcal/mol

Physical Properties
Molecular Weight: 124.167 g/mol	logS: -0.27489	SlogP: -0.42148	Reactive groups: 0

Topological Properties
Globularity: 0.0179458	Sterimol/B1: 2.10294	Sterimol/B2: 2.51209	Sterimol/B3: 3.68815
Sterimol/B4: 4.40809	Sterimol/L: 9.49874

Surface and Volume Properties
Accessible surface: 305.704	Positive charged surface: 217.477	Negative charged surface: 88.2268	Volume: 128.25
Hydrophobic surface: 169.363	Hydrophilic surface: 136.341

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: no related molecules available.