MMsINC Database Search


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MMsINC code: MMs02289861

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C1N2C(CC1)c1c(NC2)cccc1

InChI:

InChI=1/C11H12N2O/c14-11-6-5-10-8-3-1-2-4-9(8)12-7-13(10)11/h1-4,10,12H,5-7H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0522 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -1.30835	SlogP: 1.8286	Reactive groups: 0

Topological Properties
Globularity: 0.0905622	Sterimol/B1: 2.62414	Sterimol/B2: 2.99428	Sterimol/B3: 3.09575
Sterimol/B4: 5.74196	Sterimol/L: 11.1601

Surface and Volume Properties
Accessible surface: 374.348	Positive charged surface: 249.388	Negative charged surface: 124.96	Volume: 185
Hydrophobic surface: 292.545	Hydrophilic surface: 81.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.