MMsINC Database Search


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MMsINC code: MMs02384028

Type: Neutral
Formula: C₇H₈N₂O₃

SMILES:

Oc1cc(N)ccc1C(=O)NO

InChI:

InChI=1/C7H8N2O3/c8-4-1-2-5(6(10)3-4)7(11)9-12/h1-3,10,12H,8H2,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5823 kcal/mol

Physical Properties
Molecular Weight: 168.152 g/mol	logS: -0.79932	SlogP: 0.0934	Reactive groups: 0

Topological Properties
Globularity: 0.00448252	Sterimol/B1: 2.097	Sterimol/B2: 2.2597	Sterimol/B3: 2.50649
Sterimol/B4: 5.69814	Sterimol/L: 11.6143

Surface and Volume Properties
Accessible surface: 336.854	Positive charged surface: 204.983	Negative charged surface: 131.871	Volume: 145.375
Hydrophobic surface: 118.289	Hydrophilic surface: 218.565

Pharmacophoric Properties
Hydrogen bond donors: 4	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.