MMsINC Database Search


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MMsINC code: MMs00021239

Type: Neutral
Formula: C₉H₁₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NN

InChI:

InChI=1/C9H12N2O3/c1-13-7-4-3-6(9(12)11-10)5-8(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)=86.1278 kcal/mol

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

Topological Properties
Globularity: 0.0190186	Sterimol/B1: 1.98324	Sterimol/B2: 2.36532	Sterimol/B3: 2.43343
Sterimol/B4: 7.49323	Sterimol/L: 12.7322

Surface and Volume Properties
Accessible surface: 405.802	Positive charged surface: 300.371	Negative charged surface: 105.431	Volume: 184.125
Hydrophobic surface: 259.861	Hydrophilic surface: 145.941

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.