MMsINC Database Search


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MMsINC code: MMs00019238

Type: Neutral
Formula: C₇H₈N₂O₂

SMILES:

Oc1cc(ccc1)C(=O)NN

InChI:

InChI=1/C7H8N2O2/c8-9-7(11)5-2-1-3-6(10)4-5/h1-4,10H,8H2,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7447 kcal/mol

Physical Properties
Molecular Weight: 152.153 g/mol	logS: -1.25498	SlogP: -0.0043	Reactive groups: 0

Topological Properties
Globularity: 0.00899234	Sterimol/B1: 2.097	Sterimol/B2: 2.27642	Sterimol/B3: 2.54458
Sterimol/B4: 5.27685	Sterimol/L: 10.91

Surface and Volume Properties
Accessible surface: 331.699	Positive charged surface: 192.574	Negative charged surface: 139.125	Volume: 139.625
Hydrophobic surface: 152.593	Hydrophilic surface: 179.106

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.