MMsINC Database Search


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MMsINC code: MMs02412813

Type: Neutral
Formula: C₁₄H₁₇N₅O₆

SMILES:

O1C(COC(=O)C)C(OC(=O)C)CC1n1c2N=C(NC(=O)c2nc1)N

InChI:

InChI=1/C14H17N5O6/c1-6(20)23-4-9-8(24-7(2)21)3-10(25-9)19-5-16-11-12(19)17-14(15)18-13(11)22/h5,8-10H,3-4H2,1-2H3,(H3,15,17,18,22)/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6214 kcal/mol

Physical Properties
Molecular Weight: 351.319 g/mol	logS: -2.30611	SlogP: -0.5495	Reactive groups: 0

Topological Properties
Globularity: 0.076602	Sterimol/B1: 2.31098	Sterimol/B2: 2.5538	Sterimol/B3: 4.48422
Sterimol/B4: 10.2306	Sterimol/L: 15.667

Surface and Volume Properties
Accessible surface: 604.071	Positive charged surface: 395.636	Negative charged surface: 208.435	Volume: 299.375
Hydrophobic surface: 328.027	Hydrophilic surface: 276.044

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.