MMsINC Database Search


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MMsINC code: MMs00126056

Type: Neutral
Formula: C₇H₆N₂O

SMILES:

o1c2c(nc1N)cccc2

InChI:

InChI=1/C7H6N2O/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.49682 kcal/mol

Physical Properties
Molecular Weight: 134.138 g/mol	logS: -2.33751	SlogP: 1.41	Reactive groups: 0

Topological Properties
Globularity: 1.64164e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09865	Sterimol/B3: 3.25821
Sterimol/B4: 4.65528	Sterimol/L: 10.2058

Surface and Volume Properties
Accessible surface: 309.354	Positive charged surface: 186.766	Negative charged surface: 122.588	Volume: 124
Hydrophobic surface: 175.939	Hydrophilic surface: 133.415

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