MMsINC Database Search


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MMsINC code: MMs03548278

Type: Neutral
Formula: C₉H₁₃N₅O₄

SMILES:

O=C1NC(=Nc2n(cnc12)COCC(O)CO)N

InChI:

InChI=1/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-2-5(16)1-15/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0741 kcal/mol

Physical Properties
Molecular Weight: 255.234 g/mol	logS: -0.54413	SlogP: -1.8336	Reactive groups: 0

Topological Properties
Globularity: 0.0231099	Sterimol/B1: 2.33881	Sterimol/B2: 2.41506	Sterimol/B3: 3.33715
Sterimol/B4: 6.16346	Sterimol/L: 15.6327

Surface and Volume Properties
Accessible surface: 471.578	Positive charged surface: 346.679	Negative charged surface: 124.899	Volume: 217
Hydrophobic surface: 182.468	Hydrophilic surface: 289.11

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.