MMsINC Database Search


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MMsINC code: MMs02314186

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

Oc1ccc2c(cccc2)c1CNC

InChI:

InChI=1/C12H13NO/c1-13-8-11-10-5-3-2-4-9(10)6-7-12(11)14/h2-7,13-14H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2861 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.64131	SlogP: 2.5312	Reactive groups: 0

Topological Properties
Globularity: 0.0506609	Sterimol/B1: 2.44584	Sterimol/B2: 3.14637	Sterimol/B3: 3.77769
Sterimol/B4: 6.22534	Sterimol/L: 11.3986

Surface and Volume Properties
Accessible surface: 395.954	Positive charged surface: 258.003	Negative charged surface: 127.878	Volume: 193.5
Hydrophobic surface: 332.777	Hydrophilic surface: 63.177

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02314187
NCID-ZINC01679612