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MMsINC code: MMs02412152

Type: Neutral
Formula: C₉H₁₁N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1nnc2c1N=CNC2=O

InChI:

InChI=1/C9H11N5O5/c15-1-3-5(16)6(17)9(19-3)14-7-4(12-13-14)8(18)11-2-10-7/h2-3,5-6,9,15-17H,1H2,(H,10,11,18)/t3-,5+,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8613 kcal/mol

Physical Properties
Molecular Weight: 269.217 g/mol	logS: 0.03319	SlogP: -2.6117	Reactive groups: 0

Topological Properties
Globularity: 0.0809218	Sterimol/B1: 2.15037	Sterimol/B2: 3.89321	Sterimol/B3: 4.20654
Sterimol/B4: 4.85398	Sterimol/L: 12.7623

Surface and Volume Properties
Accessible surface: 435.312	Positive charged surface: 284.788	Negative charged surface: 150.524	Volume: 213
Hydrophobic surface: 130.303	Hydrophilic surface: 305.009

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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

MMs02412153
NCID-ZINC04880524