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MMsINC code: MMs03203392

Type: Neutral
Formula: C₁₁H₁₇N₅O₅

SMILES:

O1C(CO)C(O)CC1NC=1NC(=NC(=O)C=1N(C=O)C)N

InChI:

InChI=1/C11H17N5O5/c1-16(4-18)8-9(14-11(12)15-10(8)20)13-7-2-5(19)6(3-17)21-7/h4-7,17,19H,2-3H2,1H3,(H4,12,13,14,15,20)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5966 kcal/mol

Physical Properties
Molecular Weight: 299.287 g/mol	logS: -0.73282	SlogP: -3.254	Reactive groups: 0

Topological Properties
Globularity: 0.197141	Sterimol/B1: 3.01202	Sterimol/B2: 3.26263	Sterimol/B3: 5.31867
Sterimol/B4: 8.11129	Sterimol/L: 13.0178

Surface and Volume Properties
Accessible surface: 521.408	Positive charged surface: 380.121	Negative charged surface: 141.287	Volume: 256.75
Hydrophobic surface: 204.024	Hydrophilic surface: 317.384

Pharmacophoric Properties
Hydrogen bond donors: 5	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.