MMsINC Database Search


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MMsINC code: MMs03561606

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

Oc1[nH]c2c(cccc2)c1\C=N\CCO

InChI:

InChI=1/C11H12N2O2/c14-6-5-12-7-9-8-3-1-2-4-10(8)13-11(9)15/h1-4,7,13-15H,5-6H2/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8932 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -1.52243	SlogP: 1.2847	Reactive groups: 0

Topological Properties
Globularity: 0.0328006	Sterimol/B1: 2.46835	Sterimol/B2: 2.6984	Sterimol/B3: 3.31644
Sterimol/B4: 5.90672	Sterimol/L: 13.5042

Surface and Volume Properties
Accessible surface: 428.377	Positive charged surface: 283.105	Negative charged surface: 139.428	Volume: 198.75
Hydrophobic surface: 295.534	Hydrophilic surface: 132.843

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.