MMsINC Database Search


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MMsINC code: MMs03405513

Type: Ionized
Formula: C₁₂H₂₀N₃O+

SMILES:

O=C(\C=C(\NCC[NH2+]Cc1[nH]ccc1)/C)C

InChI:

InChI=1/C12H19N3O/c1-10(8-11(2)16)14-7-6-13-9-12-4-3-5-15-12/h3-5,8,13-15H,6-7,9H2,1-2H3/p+1/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5689 kcal/mol

Physical Properties
Molecular Weight: 222.312 g/mol	logS: -0.38151	SlogP: 0.4269	Reactive groups: 1

Topological Properties
Globularity: 0.0383368	Sterimol/B1: 1.98152	Sterimol/B2: 2.7961	Sterimol/B3: 3.75015
Sterimol/B4: 6.44187	Sterimol/L: 16.5352

Surface and Volume Properties
Accessible surface: 508.434	Positive charged surface: 345.108	Negative charged surface: 163.326	Volume: 242.125
Hydrophobic surface: 378.328	Hydrophilic surface: 130.106

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs03405511
PUBCHEM-ZINC05830825