MMsINC Database Search


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MMsINC code: MMs02524001

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

Oc1ccc(-n2nc(cc2O)C)cc1

InChI:

InChI=1/C10H10N2O2/c1-7-6-10(14)12(11-7)8-2-4-9(13)5-3-8/h2-6,13-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.259 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -1.43954	SlogP: 1.59192	Reactive groups: 0

Topological Properties
Globularity: 0.0418051	Sterimol/B1: 2.53569	Sterimol/B2: 2.62684	Sterimol/B3: 3.09724
Sterimol/B4: 5.38611	Sterimol/L: 12.9742

Surface and Volume Properties
Accessible surface: 393.134	Positive charged surface: 227.477	Negative charged surface: 165.657	Volume: 180.375
Hydrophobic surface: 286.755	Hydrophilic surface: 106.379

Pharmacophoric Properties
Hydrogen bond donors: 2	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.