MMsINC Database Search


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MMsINC code: MMs02256933

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O(C)c1cc(ccc1O)\C=N\N(C)C

InChI:

InChI=1/C10H14N2O2/c1-12(2)11-7-8-4-5-9(13)10(6-8)14-3/h4-7,13H,1-3H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2649 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -0.94706	SlogP: 1.2963	Reactive groups: 0

Topological Properties
Globularity: 0.0185932	Sterimol/B1: 2.44413	Sterimol/B2: 2.46723	Sterimol/B3: 2.66214
Sterimol/B4: 6.32504	Sterimol/L: 12.8694

Surface and Volume Properties
Accessible surface: 433.642	Positive charged surface: 350.629	Negative charged surface: 83.0128	Volume: 198.375
Hydrophobic surface: 354.548	Hydrophilic surface: 79.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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.