MMsINC Database Search


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MMsINC code: MMs03130729

Type: Neutral
Formula: C₁₀H₁₃N₅O₅

SMILES:

O1C(CO)C(O)CC1N1C=2N=C(NC(=O)C=2NC1=O)N

InChI:

InChI=1/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5782 kcal/mol

Physical Properties
Molecular Weight: 283.244 g/mol	logS: -1.05966	SlogP: -2.9066	Reactive groups: 0

Topological Properties
Globularity: 0.0819669	Sterimol/B1: 3.16959	Sterimol/B2: 3.54862	Sterimol/B3: 3.59659
Sterimol/B4: 6.53076	Sterimol/L: 12.4674

Surface and Volume Properties
Accessible surface: 465.776	Positive charged surface: 343.494	Negative charged surface: 122.281	Volume: 228
Hydrophobic surface: 129.251	Hydrophilic surface: 336.525

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.