MMsINC Database Search


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MMsINC code: MMs02506298

Type: Neutral
Formula: C₁₁H₁₄N₄O₃

SMILES:

O1C(CO)(C)C(O)CC1n1c2ncncc2nc1

InChI:

InChI=1/C11H14N4O3/c1-11(4-16)8(17)2-9(18-11)15-6-14-7-3-12-5-13-10(7)15/h3,5-6,8-9,16-17H,2,4H2,1H3/t8-,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0532 kcal/mol

Physical Properties
Molecular Weight: 250.258 g/mol	logS: -1.66206	SlogP: -0.0474	Reactive groups: 0

Topological Properties
Globularity: 0.161496	Sterimol/B1: 2.42512	Sterimol/B2: 3.70935	Sterimol/B3: 5.06419
Sterimol/B4: 5.38894	Sterimol/L: 11.5107

Surface and Volume Properties
Accessible surface: 425.568	Positive charged surface: 328.046	Negative charged surface: 97.5214	Volume: 223.75
Hydrophobic surface: 233.367	Hydrophilic surface: 192.201

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.