MMsINC Database Search


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MMsINC code: MMs02658876

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

O(C(=O)c1nc2c(nc1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2007 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -1.21873	SlogP: 1.4164	Reactive groups: 0

Topological Properties
Globularity: 0.00732966	Sterimol/B1: 2.37447	Sterimol/B2: 2.37553	Sterimol/B3: 3.216
Sterimol/B4: 5.01977	Sterimol/L: 12.8738

Surface and Volume Properties
Accessible surface: 387.413	Positive charged surface: 258.605	Negative charged surface: 128.808	Volume: 175.75
Hydrophobic surface: 293.287	Hydrophilic surface: 94.126

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.