MMsINC Database Search


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MMsINC code: MMs01086412

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O(C)c1ccc(cc1)/C(=N\C)/NC

InChI:

InChI=1/C10H14N2O/c1-11-10(12-2)8-4-6-9(13-3)7-5-8/h4-7H,1-3H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.865 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.67616	SlogP: 1.291	Reactive groups: 0

Topological Properties
Globularity: 0.0185695	Sterimol/B1: 2.42424	Sterimol/B2: 2.54727	Sterimol/B3: 2.83624
Sterimol/B4: 5.47812	Sterimol/L: 13.0738

Surface and Volume Properties
Accessible surface: 392.788	Positive charged surface: 311.151	Negative charged surface: 81.6368	Volume: 186.125
Hydrophobic surface: 350.16	Hydrophilic surface: 42.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.