MMsINC Database Search


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MMsINC code: MMs02160680

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(\C=C\C=C/N(C)C)c1ccncc1

InChI:

InChI=1/C12H14N2O/c1-14(2)10-4-3-5-12(15)11-6-8-13-9-7-11/h3-10H,1-2H3/b5-3+,10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9051 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -1.10793	SlogP: 1.8958	Reactive groups: 1

Topological Properties
Globularity: 0.00704515	Sterimol/B1: 2.37599	Sterimol/B2: 2.51287	Sterimol/B3: 2.73267
Sterimol/B4: 5.4515	Sterimol/L: 15.6291

Surface and Volume Properties
Accessible surface: 448.864	Positive charged surface: 322.511	Negative charged surface: 126.353	Volume: 214.25
Hydrophobic surface: 398.333	Hydrophilic surface: 50.531

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: no related molecules available.