MMsINC Database Search


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MMsINC code: MMs00078728

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

o1c2c(nc1-c1ccc(N)cc1O)cccc2

InChI:

InChI=1/C13H10N2O2/c14-8-5-6-9(11(16)7-8)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8822 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -4.05948	SlogP: 2.7826	Reactive groups: 0

Topological Properties
Globularity: 0.00182784	Sterimol/B1: 2.12246	Sterimol/B2: 2.19095	Sterimol/B3: 3.26647
Sterimol/B4: 4.81445	Sterimol/L: 14.4729

Surface and Volume Properties
Accessible surface: 439.028	Positive charged surface: 266.825	Negative charged surface: 172.203	Volume: 209.625
Hydrophobic surface: 300.995	Hydrophilic surface: 138.033

Pharmacophoric Properties
Hydrogen bond donors: 2	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.