MMsINC Database Search


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MMsINC code: MMs02617011

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

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

InChI:

InChI=1/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2192 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.27893	SlogP: 1.51237	Reactive groups: 0

Topological Properties
Globularity: 0.0780703	Sterimol/B1: 2.54251	Sterimol/B2: 3.05695	Sterimol/B3: 3.79052
Sterimol/B4: 6.53561	Sterimol/L: 13.6692

Surface and Volume Properties
Accessible surface: 427.65	Positive charged surface: 262.625	Negative charged surface: 162.228	Volume: 212.625
Hydrophobic surface: 254.705	Hydrophilic surface: 172.945

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.