MMsINC Database Search


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MMsINC code: MMs02482989

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O1C(CO)C(O)CC1n1c2NC(=O)N=C(N)c2nc1

InChI:

InChI=1/C10H13N5O4/c11-8-7-9(14-10(18)13-8)15(3-12-7)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2435 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -1.06997	SlogP: -1.1299	Reactive groups: 0

Topological Properties
Globularity: 0.080829	Sterimol/B1: 2.28521	Sterimol/B2: 3.24901	Sterimol/B3: 3.38832
Sterimol/B4: 5.97959	Sterimol/L: 13.6506

Surface and Volume Properties
Accessible surface: 455.932	Positive charged surface: 322.363	Negative charged surface: 133.569	Volume: 224.25
Hydrophobic surface: 167.449	Hydrophilic surface: 288.483

Pharmacophoric Properties
Hydrogen bond donors: 4	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.