MMsINC Database Search


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MMsINC code: MMs03430402

Type: Neutral
Formula: C₁₄H₁₆N₆O₃

SMILES:

O(C)c1cc(OC)c(OC)cc1-c1[nH]c2nc(nc(N)c2n1)N

InChI:

InChI=1/C14H16N6O3/c1-21-7-5-9(23-3)8(22-2)4-6(7)12-17-10-11(15)18-14(16)20-13(10)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8563 kcal/mol

Physical Properties
Molecular Weight: 316.321 g/mol	logS: -4.6635	SlogP: 1.2101	Reactive groups: 0

Topological Properties
Globularity: 0.00877991	Sterimol/B1: 2.36502	Sterimol/B2: 2.37799	Sterimol/B3: 2.38509
Sterimol/B4: 9.56484	Sterimol/L: 16.6247

Surface and Volume Properties
Accessible surface: 560.899	Positive charged surface: 472.136	Negative charged surface: 88.7636	Volume: 283.875
Hydrophobic surface: 328.971	Hydrophilic surface: 231.928

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.