MMsINC Database Search


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MMsINC code: MMs00590080

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

O\N=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C9H8N2O/c12-11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10,12H/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5514 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -1.49611	SlogP: 1.976	Reactive groups: 0

Topological Properties
Globularity: 0.000621582	Sterimol/B1: 2.09871	Sterimol/B2: 2.17537	Sterimol/B3: 2.75165
Sterimol/B4: 5.24731	Sterimol/L: 11.7062

Surface and Volume Properties
Accessible surface: 341.083	Positive charged surface: 191.327	Negative charged surface: 144.192	Volume: 153.625
Hydrophobic surface: 200.786	Hydrophilic surface: 140.297

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.