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MMsINC code: MMs00573627

Type: Ionized
Formula: C₁₁H₁₄N₃O+

SMILES:

O=C(NCC[NH3+])c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C11H13N3O/c12-5-6-13-11(15)10-7-8-3-1-2-4-9(8)14-10/h1-4,7,14H,5-6,12H2,(H,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2957 kcal/mol

Physical Properties
Molecular Weight: 204.253 g/mol	logS: -1.6408	SlogP: 0.1396	Reactive groups: 0

Topological Properties
Globularity: 0.0230024	Sterimol/B1: 2.82197	Sterimol/B2: 3.20054	Sterimol/B3: 3.42899
Sterimol/B4: 4.49761	Sterimol/L: 14.8452

Surface and Volume Properties
Accessible surface: 436.84	Positive charged surface: 298.852	Negative charged surface: 132.156	Volume: 206.25
Hydrophobic surface: 283.869	Hydrophilic surface: 152.971

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:

MMs00573626
CHEMBLOCK-ZINC04722173