MMsINC Database Search


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MMsINC code: MMs00046515

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

Oc1ccc(cc1C(=O)NN)C

InChI:

InChI=1/C8H10N2O2/c1-5-2-3-7(11)6(4-5)8(12)10-9/h2-4,11H,9H2,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3286 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -1.7289	SlogP: 0.30412	Reactive groups: 0

Topological Properties
Globularity: 0.0202149	Sterimol/B1: 2.02062	Sterimol/B2: 2.26246	Sterimol/B3: 2.49207
Sterimol/B4: 6.46839	Sterimol/L: 10.8473

Surface and Volume Properties
Accessible surface: 355.39	Positive charged surface: 220.759	Negative charged surface: 134.631	Volume: 155.75
Hydrophobic surface: 190.954	Hydrophilic surface: 164.436

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.