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MMsINC code: MMs03188770

Type: Ionized
Formula: C₁₁H₁₉N₄O+

SMILES:

OC(CNc1ccccc1C)CNC(=[NH2+])N

InChI:

InChI=1/C11H18N4O/c1-8-4-2-3-5-10(8)14-6-9(16)7-15-11(12)13/h2-5,9,14,16H,6-7H2,1H3,(H4,12,13,15)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.312 kcal/mol

Physical Properties
Molecular Weight: 223.3 g/mol	logS: -1.43542	SlogP: -1.56878	Reactive groups: 0

Topological Properties
Globularity: 0.0290721	Sterimol/B1: 2.06285	Sterimol/B2: 2.50267	Sterimol/B3: 3.14496
Sterimol/B4: 6.69005	Sterimol/L: 15.7877

Surface and Volume Properties
Accessible surface: 481.059	Positive charged surface: 350.733	Negative charged surface: 130.326	Volume: 232.25
Hydrophobic surface: 296.659	Hydrophilic surface: 184.4

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03188769
PUBCHEM-ZINC05003989