MMsINC Database Search


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MMsINC code: MMs02645864

Type: Neutral
Formula: C₁₇H₁₃N₃O₄

SMILES:

O=C1N2C(=NC=C1C(=O)Nc1ccccc1C(OC)=O)C=CC=C2

InChI:

InChI=1/C17H13N3O4/c1-24-17(23)11-6-2-3-7-13(11)19-15(21)12-10-18-14-8-4-5-9-20(14)16(12)22/h2-10H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5131 kcal/mol

Physical Properties
Molecular Weight: 323.308 g/mol	logS: -3.87559	SlogP: 1.6198	Reactive groups: 0

Topological Properties
Globularity: 0.0354753	Sterimol/B1: 2.21562	Sterimol/B2: 2.41693	Sterimol/B3: 3.58595
Sterimol/B4: 8.70972	Sterimol/L: 16.0593

Surface and Volume Properties
Accessible surface: 542.302	Positive charged surface: 349.506	Negative charged surface: 192.796	Volume: 286.625
Hydrophobic surface: 441.304	Hydrophilic surface: 100.998

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.