MMsINC Database Search


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MMsINC code: MMs02330444

Type: Neutral
Formula: C₁₀H₁₂N₄O₃

SMILES:

O1C(CO)C(O)CC1n1c2ncncc2nc1

InChI:

InChI=1/C10H12N4O3/c15-3-8-7(16)1-9(17-8)14-5-13-6-2-11-4-12-10(6)14/h2,4-5,7-9,15-16H,1,3H2/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3929 kcal/mol

Physical Properties
Molecular Weight: 236.231 g/mol	logS: -1.33485	SlogP: -0.4375	Reactive groups: 0

Topological Properties
Globularity: 0.0857952	Sterimol/B1: 2.69051	Sterimol/B2: 2.85943	Sterimol/B3: 3.50866
Sterimol/B4: 5.01751	Sterimol/L: 12.9454

Surface and Volume Properties
Accessible surface: 427.77	Positive charged surface: 335.431	Negative charged surface: 92.339	Volume: 207.5
Hydrophobic surface: 230.743	Hydrophilic surface: 197.027

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

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.