MMsINC Database Search


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MMsINC code: MMs02191000

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

O(CC)c1cc2nc([nH]c2cc1)C

InChI:

InChI=1/C10H12N2O/c1-3-13-8-4-5-9-10(6-8)12-7(2)11-9/h4-6H,3H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5628 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -2.17446	SlogP: 2.27002	Reactive groups: 0

Topological Properties
Globularity: 0.0161295	Sterimol/B1: 2.37546	Sterimol/B2: 2.51254	Sterimol/B3: 3.14975
Sterimol/B4: 4.713	Sterimol/L: 13.9746

Surface and Volume Properties
Accessible surface: 399.205	Positive charged surface: 265.447	Negative charged surface: 133.758	Volume: 178.875
Hydrophobic surface: 320.328	Hydrophilic surface: 78.877

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.