MMsINC Database Search


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MMsINC code: MMs02323382

Type: Neutral
Formula: C₁₈H₂₂N₈O₅

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)COCc1nc2N(C)C(=O)N(C)C(=O)c2n1C)
C

InChI:

InChI=1/C18H22N8O5/c1-21-9(19-13-11(21)15(27)25(5)17(29)23(13)3)7-31-8-10-20-14-12(22(10)2)16(28)26(6)18(30)24(14)4/h7-8H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.4201 kcal/mol

Physical Properties
Molecular Weight: 430.425 g/mol	logS: -1.53952	SlogP: 1.4052	Reactive groups: 0

Topological Properties
Globularity: 0.112133	Sterimol/B1: 2.08165	Sterimol/B2: 4.16429	Sterimol/B3: 5.29776
Sterimol/B4: 7.7974	Sterimol/L: 18.6714

Surface and Volume Properties
Accessible surface: 685.984	Positive charged surface: 563.21	Negative charged surface: 122.773	Volume: 377.5
Hydrophobic surface: 479.589	Hydrophilic surface: 206.395

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.