MMsINC Database Search


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MMsINC code: MMs00364172

Type: Neutral
Formula: C₂₀H₁₅N₃O₄

SMILES:

O(C)c1cc(N2C(=O)\C(=C\c3c4c([nH]c3)cccc4)\C(=O)NC2=O)ccc1

InChI:

InChI=1/C20H15N3O4/c1-27-14-6-4-5-13(10-14)23-19(25)16(18(24)22-20(23)26)9-12-11-21-17-8-3-2-7-15(12)17/h2-11,21H,1H3,(H,22,24,26)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9152 kcal/mol

Physical Properties
Molecular Weight: 361.357 g/mol	logS: -4.86925	SlogP: 2.8429	Reactive groups: 0

Topological Properties
Globularity: 0.0939293	Sterimol/B1: 2.77888	Sterimol/B2: 2.82865	Sterimol/B3: 5.42723
Sterimol/B4: 8.44993	Sterimol/L: 16.0647

Surface and Volume Properties
Accessible surface: 599.621	Positive charged surface: 355.889	Negative charged surface: 238.958	Volume: 323.375
Hydrophobic surface: 422.475	Hydrophilic surface: 177.146

Pharmacophoric Properties
Hydrogen bond donors: 2	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.