MMsINC Database Search


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MMsINC code: MMs02336049

Type: Neutral
Formula: C₁₄H₁₇N₅O₅

SMILES:

O1C(COC(=O)C)C(OC(=O)C)CC1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C14H17N5O5/c1-7(20)22-4-10-9(23-8(2)21)3-11(24-10)19-6-18-12-13(15)16-5-17-14(12)19/h5-6,9-11H,3-4H2,1-2H3,(H2,15,16,17)/t9-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3588 kcal/mol

Physical Properties
Molecular Weight: 335.32 g/mol	logS: -2.60313	SlogP: 0.2863	Reactive groups: 0

Topological Properties
Globularity: 0.0682473	Sterimol/B1: 2.18243	Sterimol/B2: 2.90516	Sterimol/B3: 4.15816
Sterimol/B4: 10.7959	Sterimol/L: 15.5378

Surface and Volume Properties
Accessible surface: 594.595	Positive charged surface: 418.29	Negative charged surface: 176.305	Volume: 294.125
Hydrophobic surface: 342.703	Hydrophilic surface: 251.892

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

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Ions/Tautomers related molecules: no related molecules available.