MMsINC Database Search


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MMsINC code: MMs01731548

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O=C1c2c(cccc2)C(=O)c2nc(n(c12)C)C

InChI:

InChI=1/C13H10N2O2/c1-7-14-10-11(15(7)2)13(17)9-6-4-3-5-8(9)12(10)16/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9999 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -2.68136	SlogP: 1.86312	Reactive groups: 0

Topological Properties
Globularity: 0.0118634	Sterimol/B1: 2.10199	Sterimol/B2: 2.51191	Sterimol/B3: 3.66476
Sterimol/B4: 5.0859	Sterimol/L: 13.0015

Surface and Volume Properties
Accessible surface: 418.997	Positive charged surface: 248.652	Negative charged surface: 170.345	Volume: 211.125
Hydrophobic surface: 323.431	Hydrophilic surface: 95.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.