MMsINC Database Search


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MMsINC code: MMs01229763

Type: Neutral
Formula: C₉H₁₂N₂O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NN

InChI:

InChI=1/C9H12N2O3/c1-13-7-3-6(9(12)11-10)4-8(5-7)14-2/h3-5H,10H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2056 kcal/mol

Physical Properties
Molecular Weight: 196.206 g/mol	logS: -1.71769	SlogP: 0.3073	Reactive groups: 0

Topological Properties
Globularity: 0.016599	Sterimol/B1: 2.36641	Sterimol/B2: 2.39195	Sterimol/B3: 2.39442
Sterimol/B4: 7.06871	Sterimol/L: 12.3249

Surface and Volume Properties
Accessible surface: 400.172	Positive charged surface: 293.27	Negative charged surface: 106.902	Volume: 182.5
Hydrophobic surface: 250.518	Hydrophilic surface: 149.654

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.