MMsINC Database Search


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MMsINC code: MMs02208560

Type: Neutral
Formula: C₁₄H₁₇N₅O₅

SMILES:

O(C(Cn1c2ncnc(NC(=O)C)c2nc1)COC(=O)C)C(=O)C

InChI:

InChI=1/C14H17N5O5/c1-8(20)18-13-12-14(16-6-15-13)19(7-17-12)4-11(24-10(3)22)5-23-9(2)21/h6-7,11H,4-5H2,1-3H3,(H,15,16,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2954 kcal/mol

Physical Properties
Molecular Weight: 335.32 g/mol	logS: -2.71772	SlogP: 0.5459	Reactive groups: 0

Topological Properties
Globularity: 0.0626673	Sterimol/B1: 2.49226	Sterimol/B2: 4.75512	Sterimol/B3: 4.92853
Sterimol/B4: 5.08999	Sterimol/L: 18.1177

Surface and Volume Properties
Accessible surface: 580.435	Positive charged surface: 402.602	Negative charged surface: 177.833	Volume: 297.125
Hydrophobic surface: 390.245	Hydrophilic surface: 190.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.