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IBS-ZINC01251523

MMsINC code: MMs01764260

Type: Tautomer
Formula: C₁₀H₁₃N

SMILES:

N1(Cc2c(C1)cccc2)CC

InChI:

InChI=1/C10H13N/c1-2-11-7-9-5-3-4-6-10(9)8-11/h3-6H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6614 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -1.70594	SlogP: 2.5549	Reactive groups: 0

Topological Properties
Globularity: 0.124691	Sterimol/B1: 2.45239	Sterimol/B2: 3.59469	Sterimol/B3: 4.01686
Sterimol/B4: 4.21904	Sterimol/L: 11.0719

Surface and Volume Properties
Accessible surface: 352.283	Positive charged surface: 251.145	Negative charged surface: 101.138	Volume: 165.5
Hydrophobic surface: 308.636	Hydrophilic surface: 43.647

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01764259
IBS-ZINC01251523