MMsINC Database Search


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MMsINC code: MMs00020197

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O(CC)c1cc(ccc1)C(=O)NN

InChI:

InChI=1/C9H12N2O2/c1-2-13-8-5-3-4-7(6-8)9(12)11-10/h3-6H,2,10H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.029 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -1.99452	SlogP: 0.6888	Reactive groups: 0

Topological Properties
Globularity: 0.0132383	Sterimol/B1: 2.39315	Sterimol/B2: 2.40159	Sterimol/B3: 2.90485
Sterimol/B4: 5.44598	Sterimol/L: 14.1153

Surface and Volume Properties
Accessible surface: 394.161	Positive charged surface: 250.775	Negative charged surface: 143.386	Volume: 177.625
Hydrophobic surface: 234.795	Hydrophilic surface: 159.366

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.