MMsINC Database Search


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MMsINC code: MMs02359753

Type: Ionized
Formula: C₉H₁₄N₃O+

SMILES:

OC(CNC(=[NH2+])N)c1ccccc1

InChI:

InChI=1/C9H13N3O/c10-9(11)12-6-8(13)7-4-2-1-3-5-7/h1-5,8,13H,6H2,(H4,10,11,12)/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-37.353 kcal/mol

Physical Properties
Molecular Weight: 180.231 g/mol	logS: -1.45205	SlogP: -1.5211	Reactive groups: 0

Topological Properties
Globularity: 0.106949	Sterimol/B1: 3.0961	Sterimol/B2: 3.57878	Sterimol/B3: 3.73854
Sterimol/B4: 4.01315	Sterimol/L: 13.4618

Surface and Volume Properties
Accessible surface: 403.872	Positive charged surface: 287.326	Negative charged surface: 116.547	Volume: 184.25
Hydrophobic surface: 221.768	Hydrophilic surface: 182.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs02359752
NCID-ZINC01742342