MMsINC Database Search


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MMsINC code: MMs03217609

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

O1C2C3OC3c3ncccc3C12

InChI:

InChI=1/C9H7NO2/c1-2-4-5(10-3-1)7-9(12-7)8-6(4)11-8/h1-3,6-9H/t6-,7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8968 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -0.95858	SlogP: 1.166	Reactive groups: 1

Topological Properties
Globularity: 0.0436698	Sterimol/B1: 2.95582	Sterimol/B2: 2.97935	Sterimol/B3: 3.54321
Sterimol/B4: 4.34558	Sterimol/L: 9.87855

Surface and Volume Properties
Accessible surface: 323.498	Positive charged surface: 220.647	Negative charged surface: 102.851	Volume: 147.5
Hydrophobic surface: 253.834	Hydrophilic surface: 69.664

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.