MMsINC Database Search


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MMsINC code: MMs00442112

Type: Neutral
Formula: C₁₀H₁₇N₃+2

SMILES:

[nH+]1ccccc1N1CCC[NH2+]CC1

InChI:

InChI=1/C10H15N3/c1-2-6-12-10(4-1)13-8-3-5-11-7-9-13/h1-2,4,6,11H,3,5,7-9H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9038 kcal/mol

Physical Properties
Molecular Weight: 179.267 g/mol	logS: -0.43418	SlogP: -0.7258	Reactive groups: 0

Topological Properties
Globularity: 0.09417	Sterimol/B1: 2.74598	Sterimol/B2: 2.76337	Sterimol/B3: 3.82657
Sterimol/B4: 5.08677	Sterimol/L: 12.112

Surface and Volume Properties
Accessible surface: 387.682	Positive charged surface: 331.782	Negative charged surface: 55.8996	Volume: 194.75
Hydrophobic surface: 280.553	Hydrophilic surface: 107.129

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00442114
ASINEX-ZINC06677758