MMsINC Database Search


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MMsINC code: MMs02878258

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

O=C(Nc1ccccc1)NCC=C

InChI:

InChI=1/C10H12N2O/c1-2-8-11-10(13)12-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3539 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.92442	SlogP: 1.9941	Reactive groups: 0

Topological Properties
Globularity: 0.0206656	Sterimol/B1: 2.097	Sterimol/B2: 3.40671	Sterimol/B3: 3.69105
Sterimol/B4: 4.07578	Sterimol/L: 14.5386

Surface and Volume Properties
Accessible surface: 406.225	Positive charged surface: 248.408	Negative charged surface: 157.816	Volume: 182.625
Hydrophobic surface: 278.449	Hydrophilic surface: 127.776

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.