MMsINC Database Search


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MMsINC code: MMs02131624

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

o1nc(nc1C)-c1ccc(cc1)C

InChI:

InChI=1/C10H10N2O/c1-7-3-5-9(6-4-7)10-11-8(2)13-12-10/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6472 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -3.81812	SlogP: 2.35344	Reactive groups: 0

Topological Properties
Globularity: 0.0123886	Sterimol/B1: 2.10362	Sterimol/B2: 2.51236	Sterimol/B3: 3.36625
Sterimol/B4: 4.18146	Sterimol/L: 13.3225

Surface and Volume Properties
Accessible surface: 386.05	Positive charged surface: 213.568	Negative charged surface: 172.482	Volume: 172
Hydrophobic surface: 328.603	Hydrophilic surface: 57.447

Pharmacophoric Properties
Hydrogen bond donors: 0	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.