MMsINC Database Search


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MMsINC code: MMs01513459

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(CC=C)c1ccc(cc1)\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C13H12N2O2/c1-2-7-17-12-5-3-10(4-6-12)8-11(9-14)13(15)16/h2-6,8H,1,7H2,(H2,15,16)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4074 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -3.07639	SlogP: 1.64368	Reactive groups: 1

Topological Properties
Globularity: 0.0174121	Sterimol/B1: 2.40145	Sterimol/B2: 3.13771	Sterimol/B3: 3.195
Sterimol/B4: 5.60385	Sterimol/L: 16.1332

Surface and Volume Properties
Accessible surface: 465.307	Positive charged surface: 255.466	Negative charged surface: 209.841	Volume: 222.75
Hydrophobic surface: 241.801	Hydrophilic surface: 223.506

Pharmacophoric Properties
Hydrogen bond donors: 1	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.