MMsINC Database Search


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MMsINC code: MMs02162822

Type: Tautomer
Formula: C₁₃H₁₄N₂

SMILES:

n1cc(ccc1)-c1ccccc1CNC

InChI:

InChI=1/C13H14N2/c1-14-9-11-5-2-3-7-13(11)12-6-4-8-15-10-12/h2-8,10,14H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7603 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.29362	SlogP: 2.7344	Reactive groups: 0

Topological Properties
Globularity: 0.161493	Sterimol/B1: 2.38835	Sterimol/B2: 2.83445	Sterimol/B3: 4.06862
Sterimol/B4: 7.23981	Sterimol/L: 11.8184

Surface and Volume Properties
Accessible surface: 416.605	Positive charged surface: 306.235	Negative charged surface: 107.608	Volume: 212.75
Hydrophobic surface: 374.703	Hydrophilic surface: 41.902

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02162821
MAYBRIDGE-ZINC04277380