MMsINC Database Search


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MMsINC code: MMs02815385

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

O1C(C1C(OC)=O)c1ccncc1

InChI:

InChI=1/C9H9NO3/c1-12-9(11)8-7(13-8)6-2-4-10-5-3-6/h2-5,7-8H,1H3/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0708 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -0.79995	SlogP: 0.79	Reactive groups: 1

Topological Properties
Globularity: 0.0417598	Sterimol/B1: 2.75383	Sterimol/B2: 3.18646	Sterimol/B3: 3.46778
Sterimol/B4: 4.39943	Sterimol/L: 12.2201

Surface and Volume Properties
Accessible surface: 384.875	Positive charged surface: 280.798	Negative charged surface: 104.077	Volume: 166.875
Hydrophobic surface: 303.745	Hydrophilic surface: 81.13

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.