MMsINC Database Search


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MMsINC code: MMs02633811

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

O(C(=O)c1nc2c(nc1)cccc2)CC

InChI:

InChI=1/C11H10N2O2/c1-2-15-11(14)10-7-12-8-5-3-4-6-9(8)13-10/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.078 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -1.54594	SlogP: 1.8065	Reactive groups: 0

Topological Properties
Globularity: 0.0108656	Sterimol/B1: 2.37465	Sterimol/B2: 2.37603	Sterimol/B3: 2.8985
Sterimol/B4: 5.79553	Sterimol/L: 14.1626

Surface and Volume Properties
Accessible surface: 418.181	Positive charged surface: 270.353	Negative charged surface: 147.828	Volume: 191.375
Hydrophobic surface: 306.166	Hydrophilic surface: 112.015

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.