MMsINC Database Search


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MMsINC code: MMs00755040

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O1c2c(cc(N)cc2)C(=O)c2cc(N)ccc12

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5728 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -3.4484	SlogP: 2.1877	Reactive groups: 0

Topological Properties
Globularity: 0.00448013	Sterimol/B1: 2.097	Sterimol/B2: 2.43724	Sterimol/B3: 3.20543
Sterimol/B4: 5.21173	Sterimol/L: 13.9678

Surface and Volume Properties
Accessible surface: 421.756	Positive charged surface: 262.819	Negative charged surface: 158.937	Volume: 205.5
Hydrophobic surface: 262.203	Hydrophilic surface: 159.553

Pharmacophoric Properties
Hydrogen bond donors: 2	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.