MMsINC Database Search


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MMsINC code: MMs02395481

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

Oc1cc(N(C)C)ccc1N=O

InChI:

InChI=1/C8H10N2O2/c1-10(2)6-3-4-7(9-12)8(11)5-6/h3-5,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.208 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -1.40728	SlogP: 1.8561	Reactive groups: 0

Topological Properties
Globularity: 0.0307575	Sterimol/B1: 2.52987	Sterimol/B2: 2.61071	Sterimol/B3: 2.64146
Sterimol/B4: 5.24331	Sterimol/L: 11.003

Surface and Volume Properties
Accessible surface: 353.871	Positive charged surface: 229.85	Negative charged surface: 124.021	Volume: 158.75
Hydrophobic surface: 294.076	Hydrophilic surface: 59.795

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.