MMsINC Database Search


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MMsINC code: MMs01608627

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)NN=C(C)C

InChI:

InChI=1/C10H12N2O2/c1-7(2)11-12-10(14)8-3-5-9(13)6-4-8/h3-6,13H,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4027 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -1.72182	SlogP: 1.5178	Reactive groups: 0

Topological Properties
Globularity: 0.0126154	Sterimol/B1: 2.19544	Sterimol/B2: 2.42249	Sterimol/B3: 2.59301
Sterimol/B4: 5.53189	Sterimol/L: 13.9026

Surface and Volume Properties
Accessible surface: 414.707	Positive charged surface: 238.878	Negative charged surface: 175.829	Volume: 187.875
Hydrophobic surface: 299.134	Hydrophilic surface: 115.573

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.