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MMsINC code: MMs03176820

Type: Neutral
Formula: C₁₂H₁₇N₅O₄

SMILES:

O1C(CO)C(CCO)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C12H17N5O4/c13-10-8-11(15-4-14-10)17(5-16-8)12-9(20)6(1-2-18)7(3-19)21-12/h4-7,9,12,18-20H,1-3H2,(H2,13,14,15)/t6-,7+,9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6108 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -1.24078	SlogP: -1.2468	Reactive groups: 0

Topological Properties
Globularity: 0.0820798	Sterimol/B1: 2.47026	Sterimol/B2: 2.93918	Sterimol/B3: 4.08457
Sterimol/B4: 7.38642	Sterimol/L: 14.4533

Surface and Volume Properties
Accessible surface: 499.977	Positive charged surface: 396.2	Negative charged surface: 103.777	Volume: 256
Hydrophobic surface: 192.039	Hydrophilic surface: 307.938

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.