MMsINC Database Search


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MMsINC code: MMs00536938

Type: Neutral
Formula: C₂₁H₁₅N₃O₄

SMILES:

O=C\1N(c2ccccc2)C(=O)NC(=O)/C/1=C\c1c2c(n(c1)C(=O)C)cccc2

InChI:

InChI=1/C21H15N3O4/c1-13(25)23-12-14(16-9-5-6-10-18(16)23)11-17-19(26)22-21(28)24(20(17)27)15-7-3-2-4-8-15/h2-12H,1H3,(H,22,26,28)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2749 kcal/mol

Physical Properties
Molecular Weight: 373.368 g/mol	logS: -5.10755	SlogP: 2.9678	Reactive groups: 0

Topological Properties
Globularity: 0.0500168	Sterimol/B1: 2.17263	Sterimol/B2: 3.25608	Sterimol/B3: 3.98098
Sterimol/B4: 9.05752	Sterimol/L: 17.4731

Surface and Volume Properties
Accessible surface: 602.523	Positive charged surface: 314.683	Negative charged surface: 282.573	Volume: 333.125
Hydrophobic surface: 439.928	Hydrophilic surface: 162.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.