MMsINC Database Search


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MMsINC code: MMs00078707

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

o1c2c(nc1-c1ccccc1)cc(N)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4523 kcal/mol

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

Topological Properties
Globularity: 1.44459e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.099	Sterimol/B3: 3.60485
Sterimol/B4: 4.43481	Sterimol/L: 14.6628

Surface and Volume Properties
Accessible surface: 427.99	Positive charged surface: 247.973	Negative charged surface: 180.017	Volume: 204.25
Hydrophobic surface: 326.126	Hydrophilic surface: 101.864

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.