MMsINC Database Search


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MMsINC code: MMs02219443

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

[O-][n+]1c2c(c3c(cccc3)c1N)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1654 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -4.21673	SlogP: 2.2086	Reactive groups: 0

Topological Properties
Globularity: 8.63834e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09857	Sterimol/B3: 2.46855
Sterimol/B4: 7.18047	Sterimol/L: 12.0425

Surface and Volume Properties
Accessible surface: 391.443	Positive charged surface: 192.383	Negative charged surface: 182.453	Volume: 201.75
Hydrophobic surface: 313.456	Hydrophilic surface: 77.987

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.