MMsINC Database Search


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MMsINC code: MMs02456771

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.448 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -0.79356	SlogP: -1.4667	Reactive groups: 0

Topological Properties
Globularity: 0.14889	Sterimol/B1: 3.63017	Sterimol/B2: 3.82491	Sterimol/B3: 4.24184
Sterimol/B4: 4.44226	Sterimol/L: 12.8701

Surface and Volume Properties
Accessible surface: 438.731	Positive charged surface: 348.396	Negative charged surface: 84.2483	Volume: 215.25
Hydrophobic surface: 233.855	Hydrophilic surface: 204.876

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

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Ions/Tautomers related molecules: no related molecules available.