MMsINC Database Search


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MMsINC code: MMs00492782

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

O=C\1N(c2ccccc2C)C(=O)NC(=O)/C/1=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H15N3O3/c1-12-6-2-5-9-17(12)23-19(25)15(18(24)22-20(23)26)10-13-11-21-16-8-4-3-7-14(13)16/h2-11,21H,1H3,(H,22,24,26)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1432 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -4.97934	SlogP: 3.14272	Reactive groups: 0

Topological Properties
Globularity: 0.0611309	Sterimol/B1: 2.42241	Sterimol/B2: 2.46351	Sterimol/B3: 5.22662
Sterimol/B4: 6.14601	Sterimol/L: 17.6028

Surface and Volume Properties
Accessible surface: 570.369	Positive charged surface: 306.638	Negative charged surface: 259.072	Volume: 315.25
Hydrophobic surface: 417.658	Hydrophilic surface: 152.711

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.