MMsINC Database Search


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MMsINC code: MMs02665353

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O(CC)c1ccc(cc1)CC(=O)NN

InChI:

InChI=1/C10H14N2O2/c1-2-14-9-5-3-8(4-6-9)7-10(13)12-11/h3-6H,2,7,11H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3679 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -2.05599	SlogP: 0.61767	Reactive groups: 0

Topological Properties
Globularity: 0.0624301	Sterimol/B1: 2.80014	Sterimol/B2: 3.05171	Sterimol/B3: 3.77988
Sterimol/B4: 4.27423	Sterimol/L: 14.9071

Surface and Volume Properties
Accessible surface: 430.15	Positive charged surface: 296.494	Negative charged surface: 133.655	Volume: 194.125
Hydrophobic surface: 269.295	Hydrophilic surface: 160.855

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.