MMsINC Database Search


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MMsINC code: MMs00480078

Type: Neutral
Formula: C₉H₁₇N₃+2

SMILES:

[NH3+]C(CCC[NH3+])c1ncccc1

InChI:

InChI=1/C9H15N3/c10-6-3-4-8(11)9-5-1-2-7-12-9/h1-2,5,7-8H,3-4,6,10-11H2/p+2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9504 kcal/mol

Physical Properties
Molecular Weight: 167.256 g/mol	logS: 0.0093	SlogP: -0.5178	Reactive groups: 0

Topological Properties
Globularity: 0.0552374	Sterimol/B1: 2.49356	Sterimol/B2: 2.95898	Sterimol/B3: 3.26225
Sterimol/B4: 5.49592	Sterimol/L: 13.455

Surface and Volume Properties
Accessible surface: 406.887	Positive charged surface: 341.944	Negative charged surface: 64.9427	Volume: 185.375
Hydrophobic surface: 264.376	Hydrophilic surface: 142.511

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

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

MMs00480080
AURORAFEINCHEMIE-ZINC06732095