MMsINC Database Search


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MMsINC code: MMs00285669

Type: Neutral
Formula: C₁₀H₁₁N₅O₅

SMILES:

O=C1NC(=Nc2n(cnc12)C(OC(CO)C=O)C=O)N

InChI:

InChI=1/C10H11N5O5/c11-10-13-8-7(9(19)14-10)12-4-15(8)6(3-18)20-5(1-16)2-17/h1,3-6,17H,2H2,(H3,11,13,14,19)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9005 kcal/mol

Physical Properties
Molecular Weight: 281.228 g/mol	logS: -0.987	SlogP: -2.0579	Reactive groups: 1

Topological Properties
Globularity: 0.132185	Sterimol/B1: 2.97401	Sterimol/B2: 3.73081	Sterimol/B3: 4.40384
Sterimol/B4: 5.84528	Sterimol/L: 13.2616

Surface and Volume Properties
Accessible surface: 473.563	Positive charged surface: 317.967	Negative charged surface: 155.596	Volume: 228.125
Hydrophobic surface: 137.345	Hydrophilic surface: 336.218

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.