MMsINC Database Search


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MMsINC code: MMs02641341

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\1/N(C)C(=NC/1=O)N

InChI:

InChI=1/C14H17N3O4/c1-17-9(13(18)16-14(17)15)5-8-6-10(19-2)12(21-4)11(7-8)20-3/h5-7H,1-4H3,(H2,15,16,18)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9402 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.72566	SlogP: 0.84	Reactive groups: 0

Topological Properties
Globularity: 0.0545843	Sterimol/B1: 2.28519	Sterimol/B2: 3.88171	Sterimol/B3: 4.35019
Sterimol/B4: 7.5163	Sterimol/L: 14.9664

Surface and Volume Properties
Accessible surface: 518.297	Positive charged surface: 427.949	Negative charged surface: 90.3487	Volume: 269.875
Hydrophobic surface: 378.051	Hydrophilic surface: 140.246

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.