MMsINC Database Search


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MMsINC code: MMs01312031

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1ncncc1

InChI:

InChI=1/C14H15N3O4/c1-19-10-6-9(7-11(20-2)13(10)21-3)14(18)17-12-4-5-15-8-16-12/h4-8H,1-3H3,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3225 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -2.72013	SlogP: 1.7547	Reactive groups: 0

Topological Properties
Globularity: 0.0237607	Sterimol/B1: 2.16587	Sterimol/B2: 2.47357	Sterimol/B3: 3.14137
Sterimol/B4: 9.43776	Sterimol/L: 15.4679

Surface and Volume Properties
Accessible surface: 527.216	Positive charged surface: 428.216	Negative charged surface: 98.9999	Volume: 265.125
Hydrophobic surface: 405.011	Hydrophilic surface: 122.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.