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MMsINC code: MMs02302765

Type: Neutral
Formula: C₁₈H₁₈N₄O₆

SMILES:

O=C1NC(=O)N=C2N(c3cc(C)c(cc3N=C12)C)CCOC(=O)CCC(O)=O

InChI:

InChI=1/C18H18N4O6/c1-9-7-11-12(8-10(9)2)22(5-6-28-14(25)4-3-13(23)24)16-15(19-11)17(26)21-18(27)20-16/h7-8H,3-6H2,1-2H3,(H,23,24)(H,21,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8739 kcal/mol

Physical Properties
Molecular Weight: 386.364 g/mol	logS: -4.0606	SlogP: 1.25224	Reactive groups: 1

Topological Properties
Globularity: 0.126819	Sterimol/B1: 2.37317	Sterimol/B2: 4.08721	Sterimol/B3: 6.08914
Sterimol/B4: 7.00644	Sterimol/L: 16.8629

Surface and Volume Properties
Accessible surface: 619.019	Positive charged surface: 380.611	Negative charged surface: 238.408	Volume: 337.125
Hydrophobic surface: 324.084	Hydrophilic surface: 294.935

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02302766
NCID-ZINC01666570