MMsINC Database Search


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MMsINC code: MMs00446112

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C1Nc2c(cccc2)C(N)=C1CC

InChI:

InChI=1/C11H12N2O/c1-2-7-10(12)8-5-3-4-6-9(8)13-11(7)14/h3-6H,2H2,1H3,(H3,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0231 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.50427	SlogP: 1.7185	Reactive groups: 0

Topological Properties
Globularity: 0.0493683	Sterimol/B1: 2.13348	Sterimol/B2: 3.50171	Sterimol/B3: 4.10974
Sterimol/B4: 4.2375	Sterimol/L: 12.2158

Surface and Volume Properties
Accessible surface: 381.316	Positive charged surface: 235.805	Negative charged surface: 145.511	Volume: 185.625
Hydrophobic surface: 256.173	Hydrophilic surface: 125.143

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.