MMsINC Database Search


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MMsINC code: MMs03254981

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

Oc1c2c(ncc1N)cccc2

InChI:

InChI=1/C9H8N2O/c10-7-5-11-8-4-2-1-3-6(8)9(7)12/h1-5H,10H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.064 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -1.33235	SlogP: 1.5226	Reactive groups: 0

Topological Properties
Globularity: 0.00543312	Sterimol/B1: 2.13243	Sterimol/B2: 2.20055	Sterimol/B3: 2.94305
Sterimol/B4: 4.83618	Sterimol/L: 10.8261

Surface and Volume Properties
Accessible surface: 335.565	Positive charged surface: 216.635	Negative charged surface: 113.395	Volume: 151.875
Hydrophobic surface: 217.065	Hydrophilic surface: 118.5

Pharmacophoric Properties
Hydrogen bond donors: 2	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.