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APOLLO-ZINC02562430

MMsINC code: MMs00053946

Type: Tautomer
Formula: C₁₃H₁₃N

SMILES:

NCc1cc(ccc1)-c1ccccc1

InChI:

InChI=1/C13H13N/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6802 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 183.254 g/mol	logS: -3.47618	SlogP: 3.0787	Reactive groups: 0

Topological Properties
Globularity: 0.0260956	Sterimol/B1: 2.53552	Sterimol/B2: 2.84807	Sterimol/B3: 3.46751
Sterimol/B4: 5.60371	Sterimol/L: 12.5144

Surface and Volume Properties
Accessible surface: 410.385	Positive charged surface: 230.936	Negative charged surface: 168.377	Volume: 198
Hydrophobic surface: 337.88	Hydrophilic surface: 72.505

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

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Parent related molecule:

MMs00053945
APOLLO-ZINC02562430