MMsINC Database Search


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MMsINC code: MMs02400559

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncncc2nc1

InChI:

InChI=1/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7+,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2383 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -0.93054	SlogP: -1.4667	Reactive groups: 0

Topological Properties
Globularity: 0.112191	Sterimol/B1: 2.8614	Sterimol/B2: 3.25798	Sterimol/B3: 3.58169
Sterimol/B4: 4.65795	Sterimol/L: 12.9748

Surface and Volume Properties
Accessible surface: 435.242	Positive charged surface: 346.859	Negative charged surface: 88.3823	Volume: 213
Hydrophobic surface: 215.52	Hydrophilic surface: 219.722

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02400560
NCID-ZINC04758247