MMsINC Database Search


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MMsINC code: MMs02448868

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C/C=C\C

InChI:

InChI=1/C11H12N2O2/c1-2-3-8-12-13-11(15)9-6-4-5-7-10(9)14/h2-8,14H,1H3,(H,13,15)/b3-2-,12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2765 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.23493	SlogP: 1.6839	Reactive groups: 0

Topological Properties
Globularity: 0.00628199	Sterimol/B1: 2.34812	Sterimol/B2: 2.40011	Sterimol/B3: 4.28997
Sterimol/B4: 4.29152	Sterimol/L: 14.5958

Surface and Volume Properties
Accessible surface: 433.525	Positive charged surface: 247.327	Negative charged surface: 186.197	Volume: 201
Hydrophobic surface: 293.631	Hydrophilic surface: 139.894

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.