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MMsINC code: MMs03218528

Type: Neutral
Formula: C₁₁H₁₄N₄O₃

SMILES:

O1C(CO)C(O)CC1n1c2ncnc(N)c2cc1

InChI:

InChI=1/C11H14N4O3/c12-10-6-1-2-15(11(6)14-5-13-10)9-3-7(17)8(4-16)18-9/h1-2,5,7-9,16-17H,3-4H2,(H2,12,13,14)/t7-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1771 kcal/mol

Physical Properties
Molecular Weight: 250.258 g/mol	logS: -1.70975	SlogP: -0.2503	Reactive groups: 0

Topological Properties
Globularity: 0.100853	Sterimol/B1: 2.34171	Sterimol/B2: 3.18174	Sterimol/B3: 3.82478
Sterimol/B4: 6.06592	Sterimol/L: 13.8732

Surface and Volume Properties
Accessible surface: 457.914	Positive charged surface: 336.854	Negative charged surface: 116.048	Volume: 223.625
Hydrophobic surface: 205.245	Hydrophilic surface: 252.669

Pharmacophoric Properties
Hydrogen bond donors: 3	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.