MMsINC Database Search


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MMsINC code: MMs00003838

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

OC(=O)C(N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9291 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -1.39701	SlogP: 1.12227	Reactive groups: 0

Topological Properties
Globularity: 0.0626635	Sterimol/B1: 2.53636	Sterimol/B2: 2.7057	Sterimol/B3: 3.42857
Sterimol/B4: 6.27241	Sterimol/L: 12.8912

Surface and Volume Properties
Accessible surface: 405.817	Positive charged surface: 244.919	Negative charged surface: 156.75	Volume: 196.875
Hydrophobic surface: 225.056	Hydrophilic surface: 180.761

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.