MMsINC Database Search


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MMsINC code: MMs00529191

Type: Neutral
Formula: C₁₇H₁₉N₇O₅

SMILES:

o1nc(N)c(n1)-n1nnc(C(OCC)=O)c1CNc1ccccc1C(OCC)=O

InChI:

InChI=1/C17H19N7O5/c1-3-27-16(25)10-7-5-6-8-11(10)19-9-12-13(17(26)28-4-2)20-23-24(12)15-14(18)21-29-22-15/h5-8,19H,3-4,9H2,1-2H3,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.25 kcal/mol

Physical Properties
Molecular Weight: 401.383 g/mol	logS: -3.3297	SlogP: 1.4644	Reactive groups: 0

Topological Properties
Globularity: 0.351902	Sterimol/B1: 2.54329	Sterimol/B2: 5.38828	Sterimol/B3: 8.94775
Sterimol/B4: 9.20376	Sterimol/L: 14.4279

Surface and Volume Properties
Accessible surface: 677.565	Positive charged surface: 436.088	Negative charged surface: 241.477	Volume: 352.5
Hydrophobic surface: 376.2	Hydrophilic surface: 301.365

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.