MMsINC Database Search


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MMsINC code: MMs03212724

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O(C(=O)C(O)C(O)Cn1c2ncnc(N)c2nc1)C

InChI:

InChI=1/C10H13N5O4/c1-19-10(18)7(17)5(16)2-15-4-14-6-8(11)12-3-13-9(6)15/h3-5,7,16-17H,2H2,1H3,(H2,11,12,13)/t5-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2732 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -1.40118	SlogP: -1.4303	Reactive groups: 0

Topological Properties
Globularity: 0.12387	Sterimol/B1: 2.25072	Sterimol/B2: 3.9061	Sterimol/B3: 5.07448
Sterimol/B4: 5.37259	Sterimol/L: 14.7276

Surface and Volume Properties
Accessible surface: 477.935	Positive charged surface: 374.139	Negative charged surface: 103.797	Volume: 228.375
Hydrophobic surface: 215.166	Hydrophilic surface: 262.769

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.