MMsINC Database Search


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MMsINC code: MMs02476853

Type: Neutral
Formula: C₉H₁₁N₃O₄

SMILES:

O1C2N3C=CC(=O)NC3=NC(C1CO)C2O

InChI:

InChI=1/C9H11N3O4/c13-3-4-6-7(15)8(16-4)12-2-1-5(14)10-9(12)11-6/h1-2,4,6-8,13,15H,3H2,(H,10,11,14)/t4-,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4962 kcal/mol

Physical Properties
Molecular Weight: 225.204 g/mol	logS: -0.3178	SlogP: -2.2518	Reactive groups: 0

Topological Properties
Globularity: 0.275507	Sterimol/B1: 2.74042	Sterimol/B2: 4.05479	Sterimol/B3: 4.35486
Sterimol/B4: 5.02017	Sterimol/L: 10.4259

Surface and Volume Properties
Accessible surface: 387.289	Positive charged surface: 254.849	Negative charged surface: 132.441	Volume: 185
Hydrophobic surface: 175.346	Hydrophilic surface: 211.943

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.