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MMsINC code: MMs03189284

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O1C(C(O)C(O)C1CO)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C10H13N5O4/c11-8-4-9(13-2-12-8)15-10(14-4)7-6(18)5(17)3(1-16)19-7/h2-3,5-7,16-18H,1H2,(H3,11,12,13,14,15)/t3-,5+,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3992 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -0.99332	SlogP: -1.8154	Reactive groups: 0

Topological Properties
Globularity: 0.0677268	Sterimol/B1: 2.29243	Sterimol/B2: 3.30937	Sterimol/B3: 3.81749
Sterimol/B4: 6.83131	Sterimol/L: 13.0254

Surface and Volume Properties
Accessible surface: 464.314	Positive charged surface: 357.825	Negative charged surface: 106.488	Volume: 222.5
Hydrophobic surface: 142.904	Hydrophilic surface: 321.41

Pharmacophoric Properties
Hydrogen bond donors: 7	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: no related molecules available.