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MMsINC code: MMs02818707

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C1N(CC)C(N=C1Cc1ccccc1)=C

InChI:

InChI=1/C13H14N2O/c1-3-15-10(2)14-12(13(15)16)9-11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2331 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -3.0064	SlogP: 2.00337	Reactive groups: 1

Topological Properties
Globularity: 0.109591	Sterimol/B1: 2.96813	Sterimol/B2: 4.07205	Sterimol/B3: 4.44892
Sterimol/B4: 4.5897	Sterimol/L: 13.8794

Surface and Volume Properties
Accessible surface: 447.098	Positive charged surface: 276.661	Negative charged surface: 170.437	Volume: 221.75
Hydrophobic surface: 335.656	Hydrophilic surface: 111.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02818708
PUBCHEM-ZINC01697695