MMsINC Database Search


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MMsINC code: MMs02273992

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)N)C

InChI:

InChI=1/C11H10N2O2/c1-15-11(14)8-6-10(12)13-9-5-3-2-4-7(8)9/h2-6H,1H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1678 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.38729	SlogP: 1.6036	Reactive groups: 0

Topological Properties
Globularity: 0.00942287	Sterimol/B1: 2.31471	Sterimol/B2: 2.42671	Sterimol/B3: 4.17197
Sterimol/B4: 6.42641	Sterimol/L: 12.2756

Surface and Volume Properties
Accessible surface: 396.358	Positive charged surface: 267.591	Negative charged surface: 124.035	Volume: 189.5
Hydrophobic surface: 267.888	Hydrophilic surface: 128.47

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.