MMsINC Database Search


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MMsINC code: MMs03426898

Type: Ionized
Formula: C₁₂H₁₈N₃+

SMILES:

[NH2+](C(C)C)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C12H17N3/c1-9(2)13-8-7-12-14-10-5-3-4-6-11(10)15-12/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3238 kcal/mol

Physical Properties
Molecular Weight: 204.297 g/mol	logS: -2.0684	SlogP: 1.07717	Reactive groups: 0

Topological Properties
Globularity: 0.0329354	Sterimol/B1: 2.33272	Sterimol/B2: 3.42085	Sterimol/B3: 3.8369
Sterimol/B4: 4.48949	Sterimol/L: 15.5082

Surface and Volume Properties
Accessible surface: 460.734	Positive charged surface: 328.072	Negative charged surface: 132.662	Volume: 224.25
Hydrophobic surface: 356.282	Hydrophilic surface: 104.452

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03426897
PUBCHEM-ZINC05882068