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MMsINC code: MMs03520042

Type: Ionized
Formula: C₁₂H₁₅N₂O+

SMILES:

Oc1cc2c3c([nH]c2cc1)C([NH2+]CC3)C

InChI:

InChI=1/C12H14N2O/c1-7-12-9(4-5-13-7)10-6-8(15)2-3-11(10)14-12/h2-3,6-7,13-15H,4-5H2,1H3/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.629 kcal/mol

Physical Properties
Molecular Weight: 203.265 g/mol	logS: -1.69294	SlogP: 1.14947	Reactive groups: 0

Topological Properties
Globularity: 0.0481141	Sterimol/B1: 2.45352	Sterimol/B2: 2.54258	Sterimol/B3: 3.52037
Sterimol/B4: 6.06994	Sterimol/L: 12.2727

Surface and Volume Properties
Accessible surface: 404.321	Positive charged surface: 292.572	Negative charged surface: 106.615	Volume: 203.375
Hydrophobic surface: 277.038	Hydrophilic surface: 127.283

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

MMs03520041
PUBCHEM-ZINC06067123