MMsINC Database Search


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MMsINC code: MMs02510114

Type: Ionized
Formula: C₁₃H₁₅N₂O+

SMILES:

O=C1c2c([nH]c3c2cccc3)C([NH2+]C1)CC

InChI:

InChI=1/C13H14N2O/c1-2-9-13-12(11(16)7-14-9)8-5-3-4-6-10(8)15-13/h3-6,9,14-15H,2,7H2,1H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0944 kcal/mol

Physical Properties
Molecular Weight: 215.276 g/mol	logS: -2.52654	SlogP: 1.4742	Reactive groups: 0

Topological Properties
Globularity: 0.039164	Sterimol/B1: 2.70293	Sterimol/B2: 2.99518	Sterimol/B3: 3.1132
Sterimol/B4: 6.32139	Sterimol/L: 12.7025

Surface and Volume Properties
Accessible surface: 427.039	Positive charged surface: 275.65	Negative charged surface: 145.823	Volume: 217.5
Hydrophobic surface: 313.379	Hydrophilic surface: 113.66

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02510113
NCID-ZINC05887653