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APOLLO-ZINC03739100

MMsINC code: MMs00056107

Type: Tautomer
Formula: C₁₀H₁₃N

SMILES:

NC(C1CC1)c1ccccc1

InChI:

InChI=1/C10H13N/c11-10(9-6-7-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7,11H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9829 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -1.67851	SlogP: 2.1919	Reactive groups: 0

Topological Properties
Globularity: 0.153954	Sterimol/B1: 2.82243	Sterimol/B2: 3.55754	Sterimol/B3: 3.92204
Sterimol/B4: 4.14024	Sterimol/L: 10.9561

Surface and Volume Properties
Accessible surface: 362.389	Positive charged surface: 225.764	Negative charged surface: 136.625	Volume: 167.5
Hydrophobic surface: 280.786	Hydrophilic surface: 81.603

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

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Parent related molecule:

MMs00056106
APOLLO-ZINC03739100