MMsINC Database Search


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MMsINC code: MMs02441199

Type: Neutral
Formula: C₉H₁₄N₄O₄

SMILES:

O1C(CO)C(O)CC1n1cnc(C(=O)N)c1N

InChI:

InChI=1/C9H14N4O4/c10-8-7(9(11)16)12-3-13(8)6-1-4(15)5(2-14)17-6/h3-6,14-15H,1-2,10H2,(H2,11,16)/t4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2829 kcal/mol

Physical Properties
Molecular Weight: 242.235 g/mol	logS: -0.28919	SlogP: -1.6996	Reactive groups: 0

Topological Properties
Globularity: 0.0754582	Sterimol/B1: 2.87466	Sterimol/B2: 3.02884	Sterimol/B3: 3.63508
Sterimol/B4: 5.28329	Sterimol/L: 12.7907

Surface and Volume Properties
Accessible surface: 426.144	Positive charged surface: 316.202	Negative charged surface: 109.942	Volume: 207.125
Hydrophobic surface: 158.579	Hydrophilic surface: 267.565

Pharmacophoric Properties
Hydrogen bond donors: 4	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.