MMsINC Database Search


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MMsINC code: MMs02523963

Type: Tautomer
Formula: C₁₂H₁₆N₂

SMILES:

N=1CCCCC=1NCc1ccccc1

InChI:

InChI=1/C12H16N2/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-3,6-7H,4-5,8-10H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2425 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.06008	SlogP: 2.625	Reactive groups: 0

Topological Properties
Globularity: 0.0951497	Sterimol/B1: 3.16775	Sterimol/B2: 3.30621	Sterimol/B3: 3.63459
Sterimol/B4: 3.90947	Sterimol/L: 14.1018

Surface and Volume Properties
Accessible surface: 434.028	Positive charged surface: 314.038	Negative charged surface: 119.989	Volume: 207.625
Hydrophobic surface: 402.551	Hydrophilic surface: 31.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02523962
NIH-ZINC02481699