MMsINC Database Search


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MMsINC code: MMs03250029

Type: Neutral
Formula: C₁₀H₁₄N₂

SMILES:

n1ccccc1NC(CC=C)C

InChI:

InChI=1/C10H14N2/c1-3-6-9(2)12-10-7-4-5-8-11-10/h3-5,7-9H,1,6H2,2H3,(H,11,12)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3805 kcal/mol

Physical Properties
Molecular Weight: 162.236 g/mol	logS: -1.25327	SlogP: 2.4581	Reactive groups: 0

Topological Properties
Globularity: 0.13307	Sterimol/B1: 2.21684	Sterimol/B2: 2.51386	Sterimol/B3: 3.98744
Sterimol/B4: 6.54592	Sterimol/L: 11.6011

Surface and Volume Properties
Accessible surface: 389.923	Positive charged surface: 259.218	Negative charged surface: 130.705	Volume: 183.125
Hydrophobic surface: 293.585	Hydrophilic surface: 96.338

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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Ions/Tautomers related molecules: no related molecules available.