MMsINC Database Search


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MMsINC code: MMs03621731

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

OC(=O)C(N)Cc1cc2c(cc1)cncc2

InChI:

InChI=1/C12H12N2O2/c13-11(12(15)16)6-8-1-2-10-7-14-4-3-9(10)5-8/h1-5,7,11H,6,13H2,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2176 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -1.72685	SlogP: 1.18917	Reactive groups: 0

Topological Properties
Globularity: 0.0531958	Sterimol/B1: 2.7064	Sterimol/B2: 2.82566	Sterimol/B3: 3.37466
Sterimol/B4: 5.69258	Sterimol/L: 13.3884

Surface and Volume Properties
Accessible surface: 421.112	Positive charged surface: 274.827	Negative charged surface: 135.214	Volume: 205.5
Hydrophobic surface: 263.748	Hydrophilic surface: 157.364

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