MMsINC Database Search


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MMsINC code: MMs00837499

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

O(C)c1cc(-c2ncncc2)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0231 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.37135	SlogP: 1.8578	Reactive groups: 0

Topological Properties
Globularity: 0.0492403	Sterimol/B1: 2.70978	Sterimol/B2: 2.81526	Sterimol/B3: 2.89175
Sterimol/B4: 5.40444	Sterimol/L: 12.6624

Surface and Volume Properties
Accessible surface: 405.831	Positive charged surface: 296.19	Negative charged surface: 106.09	Volume: 193
Hydrophobic surface: 293.688	Hydrophilic surface: 112.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.