MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

FDA-ZINC06036847

MMsINC code: MMs01727530

Type: Tautomer
Formula: C₉H₁₃N

SMILES:

NC(Cc1ccccc1)C

InChI:

InChI=1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6994 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -1.43848	SlogP: 1.57627	Reactive groups: 0

Topological Properties
Globularity: 0.111587	Sterimol/B1: 2.852	Sterimol/B2: 3.14274	Sterimol/B3: 3.44057
Sterimol/B4: 3.87556	Sterimol/L: 11.0948

Surface and Volume Properties
Accessible surface: 345.282	Positive charged surface: 224.995	Negative charged surface: 120.288	Volume: 156.625
Hydrophobic surface: 277.948	Hydrophilic surface: 67.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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:

MMs01727529
FDA-ZINC06036847