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MMsINC code: MMs02424297

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

OC1C(O)C(n2c3N=C(NC(=O)c3nc2)N)CC1CO

InChI:

InChI=1/C11H15N5O4/c12-11-14-9-6(10(20)15-11)13-3-16(9)5-1-4(2-17)7(18)8(5)19/h3-5,7-8,17-19H,1-2H2,(H3,12,14,15,20)/t4-,5+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9971 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -0.92039	SlogP: -2.0567	Reactive groups: 0

Topological Properties
Globularity: 0.108554	Sterimol/B1: 2.15443	Sterimol/B2: 2.59783	Sterimol/B3: 4.42768
Sterimol/B4: 6.16421	Sterimol/L: 13.8631

Surface and Volume Properties
Accessible surface: 476.848	Positive charged surface: 353.221	Negative charged surface: 123.628	Volume: 237.375
Hydrophobic surface: 174.724	Hydrophilic surface: 302.124

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.