MMsINC Database Search


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MMsINC code: MMs01223408

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NN

InChI:

InChI=1/C9H12N2O2/c1-13-8-4-2-7(3-5-8)6-9(12)11-10/h2-5H,6,10H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6468 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -1.72878	SlogP: 0.22757	Reactive groups: 0

Topological Properties
Globularity: 0.0711528	Sterimol/B1: 2.35751	Sterimol/B2: 2.76425	Sterimol/B3: 3.63851
Sterimol/B4: 4.65284	Sterimol/L: 13.9108

Surface and Volume Properties
Accessible surface: 397.605	Positive charged surface: 283.408	Negative charged surface: 114.196	Volume: 176.125
Hydrophobic surface: 257.641	Hydrophilic surface: 139.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.