MMsINC Database Search


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MMsINC code: MMs00693030

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

Oc1c2nc(N(C)C)ccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2771 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -1.85014	SlogP: 2.0064	Reactive groups: 0

Topological Properties
Globularity: 0.0188299	Sterimol/B1: 2.36049	Sterimol/B2: 2.43379	Sterimol/B3: 3.73681
Sterimol/B4: 5.21221	Sterimol/L: 12.2969

Surface and Volume Properties
Accessible surface: 394.546	Positive charged surface: 285.163	Negative charged surface: 103.265	Volume: 188.5
Hydrophobic surface: 330.007	Hydrophilic surface: 64.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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.