MMsINC Database Search


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MMsINC code: MMs03380370

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O1C(C(=NC1=N)C)c1ccccc1

InChI:

InChI=1/C10H10N2O/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-6,9,11H,1H3/b11-10+/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5379 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -2.60565	SlogP: 2.24907	Reactive groups: 0

Topological Properties
Globularity: 0.147475	Sterimol/B1: 2.25514	Sterimol/B2: 2.3157	Sterimol/B3: 4.20754
Sterimol/B4: 6.0594	Sterimol/L: 11.1137

Surface and Volume Properties
Accessible surface: 371.991	Positive charged surface: 209.208	Negative charged surface: 162.783	Volume: 173.5
Hydrophobic surface: 262.699	Hydrophilic surface: 109.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.