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MMsINC code: MMs02214947

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

OC(=O)Cn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C11H12N2O2/c1-7-3-9-10(4-8(7)2)13(6-12-9)5-11(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2802 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.64227	SlogP: 2.00414	Reactive groups: 0

Topological Properties
Globularity: 0.0660542	Sterimol/B1: 3.07144	Sterimol/B2: 3.16445	Sterimol/B3: 4.00689
Sterimol/B4: 4.62183	Sterimol/L: 11.9206

Surface and Volume Properties
Accessible surface: 407.873	Positive charged surface: 257.448	Negative charged surface: 150.425	Volume: 197.25
Hydrophobic surface: 287.609	Hydrophilic surface: 120.264

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02214948
NCID-ZINC00393641