MMsINC Database Search


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MMsINC code: MMs03402765

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

Oc1ccccc1C(=O)NN\C=C/CC

InChI:

InChI=1/C11H14N2O2/c1-2-3-8-12-13-11(15)9-6-4-5-7-10(9)14/h3-8,12,14H,2H2,1H3,(H,13,15)/b8-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3068 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -1.6615	SlogP: 1.5503	Reactive groups: 0

Topological Properties
Globularity: 0.0236983	Sterimol/B1: 2.41562	Sterimol/B2: 3.54356	Sterimol/B3: 3.72464
Sterimol/B4: 4.51024	Sterimol/L: 14.979

Surface and Volume Properties
Accessible surface: 446.09	Positive charged surface: 267.175	Negative charged surface: 178.915	Volume: 206.375
Hydrophobic surface: 314.958	Hydrophilic surface: 131.132

Pharmacophoric Properties
Hydrogen bond donors: 3	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.