MMsINC Database Search


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MMsINC code: MMs02886744

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

Oc1ccc(cc1)CC(=O)NN

InChI:

InChI=1/C8H10N2O2/c9-10-8(12)5-6-1-3-7(11)4-2-6/h1-4,11H,5,9H2,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.017 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -1.31645	SlogP: -0.07543	Reactive groups: 0

Topological Properties
Globularity: 0.085166	Sterimol/B1: 2.44503	Sterimol/B2: 3.05416	Sterimol/B3: 3.16721
Sterimol/B4: 4.90871	Sterimol/L: 12.6879

Surface and Volume Properties
Accessible surface: 366.5	Positive charged surface: 239.43	Negative charged surface: 127.07	Volume: 158.375
Hydrophobic surface: 182.843	Hydrophilic surface: 183.657

Pharmacophoric Properties
Hydrogen bond donors: 3	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.