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TYGER-ZINC04203583

MMsINC code: MMs03950586

Type: Ionized
Formula: C₈H₁₁N₂O+

SMILES:

Oc1ccc(cc1)CC(=[NH2+])N

InChI:

InChI=1/C8H10N2O/c9-8(10)5-6-1-3-7(11)4-2-6/h1-4,11H,5H2,(H3,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9179 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.189 g/mol	logS: -1.51289	SlogP: -0.94903	Reactive groups: 1

Topological Properties
Globularity: 0.133129	Sterimol/B1: 2.51992	Sterimol/B2: 2.88284	Sterimol/B3: 3.92789
Sterimol/B4: 5.14444	Sterimol/L: 11.3718

Surface and Volume Properties
Accessible surface: 346.321	Positive charged surface: 248.506	Negative charged surface: 97.8154	Volume: 153.25
Hydrophobic surface: 178.12	Hydrophilic surface: 168.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

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Parent related molecule:

MMs03950585
TYGER-ZINC04203583