MMsINC Database Search


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MMsINC code: MMs02126542

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O=C1N2N(CC=CC2)C(=O)c2c1cccc2

InChI:

InChI=1/C12H10N2O2/c15-11-9-5-1-2-6-10(9)12(16)14-8-4-3-7-13(11)14/h1-6H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1064 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -2.38058	SlogP: 1.0694	Reactive groups: 0

Topological Properties
Globularity: 0.0379022	Sterimol/B1: 2.48116	Sterimol/B2: 2.9976	Sterimol/B3: 3.68021
Sterimol/B4: 5.06436	Sterimol/L: 11.7302

Surface and Volume Properties
Accessible surface: 397.332	Positive charged surface: 236.816	Negative charged surface: 160.517	Volume: 196.75
Hydrophobic surface: 269.652	Hydrophilic surface: 127.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.