MMsINC Database Search


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MMsINC code: MMs03809861

Type: Neutral
Formula: C₉H₁₃N₅O₃

SMILES:

O=C1NC(=Nc2n(cnc12)CC(O)CCO)N

InChI:

InChI=1/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)3-5(16)1-2-15/h4-5,15-16H,1-3H2,(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)=11.9282 kcal/mol

Physical Properties
Molecular Weight: 239.235 g/mol	logS: -0.89776	SlogP: -1.4176	Reactive groups: 0

Topological Properties
Globularity: 0.065191	Sterimol/B1: 2.33686	Sterimol/B2: 2.98582	Sterimol/B3: 3.14028
Sterimol/B4: 7.1453	Sterimol/L: 13.3284

Surface and Volume Properties
Accessible surface: 442.82	Positive charged surface: 324.275	Negative charged surface: 118.545	Volume: 207.875
Hydrophobic surface: 173.962	Hydrophilic surface: 268.858

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.