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MMsINC code: MMs03779796

Type: Neutral
Formula: C₁₁H₁₃N₅O₅

SMILES:

O1C2(COC(C2N=[N+]=[N-])C1N1C=C(C)C(=O)NC1=O)CO

InChI:

InChI=1/C11H13N5O5/c1-5-2-16(10(19)13-8(5)18)9-6-7(14-15-12)11(3-17,21-9)4-20-6/h2,6-7,9,17H,3-4H2,1H3,(H,13,18,19)/t6-,7-,9+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2274 kcal/mol

Physical Properties
Molecular Weight: 295.255 g/mol	logS: -0.75128	SlogP: -0.3929	Reactive groups: 1

Topological Properties
Globularity: 0.0933467	Sterimol/B1: 2.75569	Sterimol/B2: 3.31501	Sterimol/B3: 3.67142
Sterimol/B4: 7.11434	Sterimol/L: 12.6106

Surface and Volume Properties
Accessible surface: 467.8	Positive charged surface: 272.437	Negative charged surface: 195.363	Volume: 240.375
Hydrophobic surface: 202.217	Hydrophilic surface: 265.583

Pharmacophoric Properties
Hydrogen bond donors: 2	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.