MMsINC Database Search


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MMsINC code: MMs00172326

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

o1cccc1CNC(=O)c1cccnc1

InChI:

InChI=1/C11H10N2O2/c14-11(9-3-1-5-12-7-9)13-8-10-4-2-6-15-10/h1-7H,8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8533 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -1.79234	SlogP: 1.871	Reactive groups: 0

Topological Properties
Globularity: 0.0446708	Sterimol/B1: 3.04123	Sterimol/B2: 3.44057	Sterimol/B3: 3.76756
Sterimol/B4: 4.03436	Sterimol/L: 13.6661

Surface and Volume Properties
Accessible surface: 419.006	Positive charged surface: 248.97	Negative charged surface: 170.036	Volume: 191.75
Hydrophobic surface: 341.419	Hydrophilic surface: 77.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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.