MMsINC Database Search


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MMsINC code: MMs01649973

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O=C1NC=C(C=C1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C13H12N2O2/c1-9-2-5-11(6-3-9)15-13(17)10-4-7-12(16)14-8-10/h2-8H,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5793 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -3.17028	SlogP: 1.50342	Reactive groups: 0

Topological Properties
Globularity: 0.0164626	Sterimol/B1: 2.51161	Sterimol/B2: 2.51535	Sterimol/B3: 3.42538
Sterimol/B4: 4.10894	Sterimol/L: 15.5711

Surface and Volume Properties
Accessible surface: 449.231	Positive charged surface: 244.56	Negative charged surface: 204.671	Volume: 217.625
Hydrophobic surface: 331.522	Hydrophilic surface: 117.709

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