MMsINC Database Search


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MMsINC code: MMs02546294

Type: Neutral
Formula: C₉H₁₂N₂O₃

SMILES:

O(C)c1ccc(OC)cc1C(=O)NN

InChI:

InChI=1/C9H12N2O3/c1-13-6-3-4-8(14-2)7(5-6)9(12)11-10/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)=86.6771 kcal/mol

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

Topological Properties
Globularity: 0.0212108	Sterimol/B1: 2.3865	Sterimol/B2: 2.39831	Sterimol/B3: 2.56936
Sterimol/B4: 7.39894	Sterimol/L: 11.879

Surface and Volume Properties
Accessible surface: 400.236	Positive charged surface: 303.246	Negative charged surface: 96.9903	Volume: 183.125
Hydrophobic surface: 263.195	Hydrophilic surface: 137.041

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.