MMsINC Database Search


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MMsINC code: MMs03104059

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

OC(=O)c1nc2c(cc1)c(N)ccc2

InChI:

InChI=1/C10H8N2O2/c11-7-2-1-3-8-6(7)4-5-9(12-8)10(13)14/h1-5H,11H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0045 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -1.81662	SlogP: 1.5152	Reactive groups: 0

Topological Properties
Globularity: 1.31283e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09934	Sterimol/B3: 2.54817
Sterimol/B4: 5.96835	Sterimol/L: 11.7384

Surface and Volume Properties
Accessible surface: 366.658	Positive charged surface: 203.665	Negative charged surface: 157.457	Volume: 170.25
Hydrophobic surface: 190.557	Hydrophilic surface: 176.101

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03104060
PUBCHEM-ZINC04228178