MMsINC Database Search


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MMsINC code: MMs00078687

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

o1c2c(nc1-c1ccc(N)cc1)cccc2

InChI:

InChI=1/C13H10N2O/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4623 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -4.42143	SlogP: 3.077	Reactive groups: 0

Topological Properties
Globularity: 3.71326e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10373	Sterimol/B3: 3.25708
Sterimol/B4: 4.65738	Sterimol/L: 14.4699

Surface and Volume Properties
Accessible surface: 430.072	Positive charged surface: 249.234	Negative charged surface: 180.838	Volume: 203.5
Hydrophobic surface: 327.588	Hydrophilic surface: 102.484

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