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MMsINC code: MMs03809864

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

O=C1NC(=Nc2n(cnc12)CC1CC1(CO)CO)N

InChI:

InChI=1/C11H15N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)2-6-1-11(6,3-17)4-18/h5-6,17-18H,1-4H2,(H3,12,14,15,19)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4385 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.07382	SlogP: -1.17	Reactive groups: 0

Topological Properties
Globularity: 0.104226	Sterimol/B1: 2.37471	Sterimol/B2: 3.36011	Sterimol/B3: 3.69411
Sterimol/B4: 7.28264	Sterimol/L: 13.3062

Surface and Volume Properties
Accessible surface: 479.905	Positive charged surface: 363.795	Negative charged surface: 116.109	Volume: 232.875
Hydrophobic surface: 181.739	Hydrophilic surface: 298.166

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.