MMsINC Database Search


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MMsINC code: MMs02901050

Type: Neutral
Formula: C₂₀H₁₃N₃O₂

SMILES:

O=C1NC(=O)C(=C1c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H13N3O2/c24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9476 kcal/mol

Physical Properties
Molecular Weight: 327.343 g/mol	logS: -4.93986	SlogP: 3.2164	Reactive groups: 1

Topological Properties
Globularity: 0.17621	Sterimol/B1: 2.86266	Sterimol/B2: 3.87953	Sterimol/B3: 5.08912
Sterimol/B4: 6.47893	Sterimol/L: 14.5555

Surface and Volume Properties
Accessible surface: 551.146	Positive charged surface: 294.781	Negative charged surface: 251.859	Volume: 303.125
Hydrophobic surface: 343.897	Hydrophilic surface: 207.249

Pharmacophoric Properties
Hydrogen bond donors: 3	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.