MMsINC Database Search


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MMsINC code: MMs02411074

Type: Neutral
Formula: C₉H₆N₂O₂

SMILES:

O=C1c2ncccc2C(=O)CC1=N

InChI:

InChI=1/C9H6N2O2/c10-6-4-7(12)5-2-1-3-11-8(5)9(6)13/h1-3,10H,4H2/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5286 kcal/mol

Physical Properties
Molecular Weight: 174.159 g/mol	logS: -1.45235	SlogP: 0.87047	Reactive groups: 0

Topological Properties
Globularity: 0.0420433	Sterimol/B1: 2.53187	Sterimol/B2: 3.1139	Sterimol/B3: 3.91666
Sterimol/B4: 4.7831	Sterimol/L: 10.559

Surface and Volume Properties
Accessible surface: 337.736	Positive charged surface: 188.067	Negative charged surface: 149.67	Volume: 152.125
Hydrophobic surface: 172.263	Hydrophilic surface: 165.473

Pharmacophoric Properties
Hydrogen bond donors: 1	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.