MMsINC Database Search


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MMsINC code: MMs01972798

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

O=C1NC(C(C(=O)N)=C(N1)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C14H15N3O4/c1-7-10(12(15)18)11(17-14(20)16-7)8-3-5-9(6-4-8)13(19)21-2/h3-6,11H,1-2H3,(H2,15,18)(H2,16,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.236 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -2.76968	SlogP: 0.6819	Reactive groups: 0

Topological Properties
Globularity: 0.148778	Sterimol/B1: 2.41422	Sterimol/B2: 3.7088	Sterimol/B3: 5.59749
Sterimol/B4: 6.26	Sterimol/L: 14.4912

Surface and Volume Properties
Accessible surface: 504.947	Positive charged surface: 326.283	Negative charged surface: 178.664	Volume: 259.875
Hydrophobic surface: 289.467	Hydrophilic surface: 215.48

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.