MMsINC Database Search


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MMsINC code: MMs02340279

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C1Nc2c(cc(N)cc2)C(C)=C1CC

InChI:

InChI=1/C12H14N2O/c1-3-9-7(2)10-6-8(13)4-5-11(10)14-12(9)15/h4-6H,3,13H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3025 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.79864	SlogP: 2.4044	Reactive groups: 0

Topological Properties
Globularity: 0.0473344	Sterimol/B1: 2.12232	Sterimol/B2: 3.70989	Sterimol/B3: 3.86347
Sterimol/B4: 4.64579	Sterimol/L: 12.6301

Surface and Volume Properties
Accessible surface: 400.415	Positive charged surface: 259.324	Negative charged surface: 141.092	Volume: 203.5
Hydrophobic surface: 254.744	Hydrophilic surface: 145.671

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.