MMsINC Database Search


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MMsINC code: MMs01934592

Type: Ionized
Formula: C₁₂H₁₅N₂O+

SMILES:

O=C1Nc2c(C=C1C[NH2+]C)cc(cc2)C

InChI:

InChI=1/C12H14N2O/c1-8-3-4-11-9(5-8)6-10(7-13-2)12(15)14-11/h3-6,13H,7H2,1-2H3,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.83 kcal/mol

Physical Properties
Molecular Weight: 203.265 g/mol	logS: -2.44125	SlogP: 0.52372	Reactive groups: 0

Topological Properties
Globularity: 0.0235735	Sterimol/B1: 2.4274	Sterimol/B2: 2.59023	Sterimol/B3: 3.10048
Sterimol/B4: 5.54209	Sterimol/L: 14.3531

Surface and Volume Properties
Accessible surface: 431.425	Positive charged surface: 311.811	Negative charged surface: 119.614	Volume: 210.125
Hydrophobic surface: 317.745	Hydrophilic surface: 113.68

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01934591
IBS-ZINC05248735