MMsINC Database Search


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MMsINC code: MMs03290737

Type: Neutral
Formula: C₁₄H₁₇N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2N(c3n(cc(n3)C)C(=O)c2nc1)C

InChI:

InChI=1/C14H17N5O5/c1-6-3-18-12(23)8-11(17(2)14(18)16-6)19(5-15-8)13-10(22)9(21)7(4-20)24-13/h3,5,7,9-10,13,20-22H,4H2,1-2H3/t7-,9+,10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.997 kcal/mol

Physical Properties
Molecular Weight: 335.32 g/mol	logS: -1.58622	SlogP: -1.13518	Reactive groups: 0

Topological Properties
Globularity: 0.0524007	Sterimol/B1: 3.2755	Sterimol/B2: 3.45251	Sterimol/B3: 3.45683
Sterimol/B4: 5.64511	Sterimol/L: 16.3115

Surface and Volume Properties
Accessible surface: 523.39	Positive charged surface: 365.931	Negative charged surface: 157.458	Volume: 284.125
Hydrophobic surface: 284.169	Hydrophilic surface: 239.221

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.