MMsINC Database Search


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MMsINC code: MMs00316885

Type: Neutral
Formula: C₁₅H₁₅N₃O₄

SMILES:

O(CC(O\N=C(/N)\c1ccncc1)=O)c1cc(OC)ccc1

InChI:

InChI=1/C15H15N3O4/c1-20-12-3-2-4-13(9-12)21-10-14(19)22-18-15(16)11-5-7-17-8-6-11/h2-9H,10H2,1H3,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.924 kcal/mol

Physical Properties
Molecular Weight: 301.302 g/mol	logS: -2.79729	SlogP: 1.3327	Reactive groups: 0

Topological Properties
Globularity: 0.00312402	Sterimol/B1: 2.3743	Sterimol/B2: 2.37851	Sterimol/B3: 3.63922
Sterimol/B4: 5.20551	Sterimol/L: 19.9581

Surface and Volume Properties
Accessible surface: 564.559	Positive charged surface: 393.894	Negative charged surface: 170.665	Volume: 278
Hydrophobic surface: 422.167	Hydrophilic surface: 142.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.