MMsINC Database Search


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MMsINC code: MMs00567151

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O(C)c1cc2nc(n(c2cc1)C)CO

InChI:

InChI=1/C10H12N2O2/c1-12-9-4-3-7(14-2)5-8(9)11-10(12)6-13/h3-5,13H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9939 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -1.35181	SlogP: 1.6998	Reactive groups: 0

Topological Properties
Globularity: 0.0273818	Sterimol/B1: 2.23526	Sterimol/B2: 2.25063	Sterimol/B3: 2.9181
Sterimol/B4: 5.92875	Sterimol/L: 13.5529

Surface and Volume Properties
Accessible surface: 399.671	Positive charged surface: 299.524	Negative charged surface: 100.147	Volume: 184.875
Hydrophobic surface: 299.85	Hydrophilic surface: 99.821

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.