MMsINC Database Search


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MMsINC code: MMs02825212

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

O=C1N(C=Nc2c1cccc2)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5241 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -2.37641	SlogP: 1.3487	Reactive groups: 0

Topological Properties
Globularity: 0.00909753	Sterimol/B1: 2.09886	Sterimol/B2: 2.51223	Sterimol/B3: 3.7807
Sterimol/B4: 4.2872	Sterimol/L: 12.1309

Surface and Volume Properties
Accessible surface: 363.844	Positive charged surface: 204.654	Negative charged surface: 159.19	Volume: 170.75
Hydrophobic surface: 253.144	Hydrophilic surface: 110.7

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.