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APOLLO-ZINC01594700

MMsINC code: MMs00049557

Type: Tautomer
Formula: C₁₃H₁₃N

SMILES:

NCc1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3205 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: 0.0223654	Sterimol/B1: 2.56302	Sterimol/B2: 2.84813	Sterimol/B3: 3.61455
Sterimol/B4: 3.72307	Sterimol/L: 13.9626

Surface and Volume Properties
Accessible surface: 411.355	Positive charged surface: 231.048	Negative charged surface: 169.236	Volume: 198.75
Hydrophobic surface: 338.138	Hydrophilic surface: 73.217

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:

MMs00049556
APOLLO-ZINC01594700