MMsINC Database Search


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MMsINC code: MMs01075080

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

OC(CNC(=O)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H14N2O2/c1-8(15)13-7-12(16)10-6-14-11-5-3-2-4-9(10)11/h2-6,12,14,16H,7H2,1H3,(H,13,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2999 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.62573	SlogP: 1.4329	Reactive groups: 0

Topological Properties
Globularity: 0.0560983	Sterimol/B1: 3.38978	Sterimol/B2: 3.392	Sterimol/B3: 3.89321
Sterimol/B4: 5.26381	Sterimol/L: 13.9325

Surface and Volume Properties
Accessible surface: 438.44	Positive charged surface: 261.16	Negative charged surface: 172.547	Volume: 216.125
Hydrophobic surface: 301.595	Hydrophilic surface: 136.845

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.