MMsINC Database Search


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MMsINC code: MMs02341621

Type: Neutral
Formula: C₉H₁₃N₃O₄

SMILES:

O1C(CO)C(O)CC1N1C=NC(N)=CC1=O

InChI:

InChI=1/C9H13N3O4/c10-7-2-8(15)12(4-11-7)9-1-5(14)6(3-13)16-9/h2,4-6,9,13-14H,1,3,10H2/t5-,6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4663 kcal/mol

Physical Properties
Molecular Weight: 227.22 g/mol	logS: -0.47191	SlogP: -1.8748	Reactive groups: 0

Topological Properties
Globularity: 0.0848784	Sterimol/B1: 2.95993	Sterimol/B2: 3.43406	Sterimol/B3: 3.54447
Sterimol/B4: 5.36255	Sterimol/L: 12.7769

Surface and Volume Properties
Accessible surface: 414.327	Positive charged surface: 313.768	Negative charged surface: 100.559	Volume: 197.125
Hydrophobic surface: 174.166	Hydrophilic surface: 240.161

Pharmacophoric Properties
Hydrogen bond donors: 3	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.