MMsINC Database Search


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MMsINC code: MMs00921639

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O(C(=O)c1cccnc1)c1n(nc(c1)C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C18H15N3O4/c1-2-24-18(23)15-11-16(21(20-15)14-8-4-3-5-9-14)25-17(22)13-7-6-10-19-12-13/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.89 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -3.56783	SlogP: 2.6632	Reactive groups: 0

Topological Properties
Globularity: 0.0225598	Sterimol/B1: 2.87036	Sterimol/B2: 2.91766	Sterimol/B3: 4.21168
Sterimol/B4: 8.454	Sterimol/L: 18.0429

Surface and Volume Properties
Accessible surface: 603.885	Positive charged surface: 368.62	Negative charged surface: 235.265	Volume: 311.625
Hydrophobic surface: 472.196	Hydrophilic surface: 131.689

Pharmacophoric Properties
Hydrogen bond donors: 0	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.