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NCID-ZINC04775899

MMsINC code: MMs02404464

Type: Tautomer
Formula: C₁₀H₁₃N

SMILES:

N1(C)C(C1C)c1ccccc1

InChI:

InChI=1/C10H13N/c1-8-10(11(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8829 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -1.73238	SlogP: 2.1571	Reactive groups: 1

Topological Properties
Globularity: 0.215978	Sterimol/B1: 2.28552	Sterimol/B2: 2.72349	Sterimol/B3: 4.61367
Sterimol/B4: 5.19801	Sterimol/L: 9.89057

Surface and Volume Properties
Accessible surface: 341.648	Positive charged surface: 228.807	Negative charged surface: 112.841	Volume: 165
Hydrophobic surface: 329.336	Hydrophilic surface: 12.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02404463
NCID-ZINC04775899