MMsINC Database Search


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MMsINC code: MMs00358246

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H15N3O3/c24-18-16(10-14-11-21-17-9-5-4-8-15(14)17)19(25)23(20(26)22-18)12-13-6-2-1-3-7-13/h1-11,21H,12H2,(H,22,24,26)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1319 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -4.76291	SlogP: 3.0963	Reactive groups: 0

Topological Properties
Globularity: 0.144363	Sterimol/B1: 2.4023	Sterimol/B2: 3.05885	Sterimol/B3: 5.20076
Sterimol/B4: 8.73281	Sterimol/L: 14.835

Surface and Volume Properties
Accessible surface: 568.568	Positive charged surface: 317.149	Negative charged surface: 246.485	Volume: 317.125
Hydrophobic surface: 405.578	Hydrophilic surface: 162.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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.