MMsINC Database Search


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MMsINC code: MMs03080803

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

O=C/1c2c(ccnc2)C(=O)C\C\1=N/C

InChI:

InChI=1/C10H8N2O2/c1-11-8-4-9(13)6-2-3-12-5-7(6)10(8)14/h2-3,5H,4H2,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9978 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -1.19344	SlogP: 0.9215	Reactive groups: 0

Topological Properties
Globularity: 0.0505021	Sterimol/B1: 2.06825	Sterimol/B2: 3.77194	Sterimol/B3: 4.27089
Sterimol/B4: 4.44384	Sterimol/L: 11.984

Surface and Volume Properties
Accessible surface: 363.772	Positive charged surface: 248.7	Negative charged surface: 115.072	Volume: 170.875
Hydrophobic surface: 247.231	Hydrophilic surface: 116.541

Pharmacophoric Properties
Hydrogen bond donors: 0	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.