MMsINC Database Search


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MMsINC code: MMs02472591

Type: Neutral
Formula: C₁₁H₁₃N₃O₃

SMILES:

O1C(CO)C(O)CC1n1c2ncccc2nc1

InChI:

InChI=1/C11H13N3O3/c15-5-9-8(16)4-10(17-9)14-6-13-7-2-1-3-12-11(7)14/h1-3,6,8-10,15-16H,4-5H2/t8-,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6513 kcal/mol

Physical Properties
Molecular Weight: 235.243 g/mol	logS: -1.64641	SlogP: 0.1675	Reactive groups: 0

Topological Properties
Globularity: 0.066859	Sterimol/B1: 2.82496	Sterimol/B2: 3.33901	Sterimol/B3: 4.10153
Sterimol/B4: 4.16258	Sterimol/L: 13.6764

Surface and Volume Properties
Accessible surface: 443.183	Positive charged surface: 328.75	Negative charged surface: 114.433	Volume: 213.25
Hydrophobic surface: 296.882	Hydrophilic surface: 146.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.