MMsINC Database Search


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MMsINC code: MMs00794778

Type: Neutral
Formula: C₁₅H₁₃N₃O₄

SMILES:

O(C(=O)C)c1ccc(cc1)C(O\N=C(/N)\c1ncccc1)=O

InChI:

InChI=1/C15H13N3O4/c1-10(19)21-12-7-5-11(6-8-12)15(20)22-18-14(16)13-4-2-3-9-17-13/h2-9H,1H3,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.314 kcal/mol

Physical Properties
Molecular Weight: 299.286 g/mol	logS: -3.17653	SlogP: 1.4842	Reactive groups: 0

Topological Properties
Globularity: 0.00928544	Sterimol/B1: 2.77375	Sterimol/B2: 3.10875	Sterimol/B3: 3.54569
Sterimol/B4: 4.6715	Sterimol/L: 19.2672

Surface and Volume Properties
Accessible surface: 550.521	Positive charged surface: 327.241	Negative charged surface: 223.28	Volume: 270.375
Hydrophobic surface: 384.49	Hydrophilic surface: 166.031

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.