MMsINC Database Search


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MMsINC code: MMs00090776

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=C1NC(=O)N(C=C1C)Cc1ccccc1

InChI:

InChI=1/C12H12N2O2/c1-9-7-14(12(16)13-11(9)15)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.6755 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.09191	SlogP: 1.9086	Reactive groups: 0

Topological Properties
Globularity: 0.133866	Sterimol/B1: 2.61126	Sterimol/B2: 2.80202	Sterimol/B3: 4.17293
Sterimol/B4: 6.03841	Sterimol/L: 11.8537

Surface and Volume Properties
Accessible surface: 416.303	Positive charged surface: 242.594	Negative charged surface: 173.709	Volume: 206
Hydrophobic surface: 299.314	Hydrophilic surface: 116.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.