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MMsINC code: MMs03205222

Type: Neutral
Formula: C₁₂H₁₃N₅O₄

SMILES:

O1C(CO)C(O)CC1n1c2-n3ccnc3NC(=O)c2nc1

InChI:

InChI=1/C12H13N5O4/c18-4-7-6(19)3-8(21-7)17-5-14-9-10(20)15-12-13-1-2-16(12)11(9)17/h1-2,5-8,18-19H,3-4H2,(H,13,15,20)/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3836 kcal/mol

Physical Properties
Molecular Weight: 291.267 g/mol	logS: -1.56451	SlogP: -0.6293	Reactive groups: 0

Topological Properties
Globularity: 0.0876024	Sterimol/B1: 2.53493	Sterimol/B2: 2.85772	Sterimol/B3: 4.28356
Sterimol/B4: 7.17084	Sterimol/L: 13.5397

Surface and Volume Properties
Accessible surface: 473.798	Positive charged surface: 332.04	Negative charged surface: 141.759	Volume: 244.625
Hydrophobic surface: 212.055	Hydrophilic surface: 261.743

Pharmacophoric Properties
Hydrogen bond donors: 3	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.