MMsINC Database Search


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MMsINC code: MMs03418046

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O=C1NC(=Nc2n(cnc12)COC(C=C)CO)N

InChI:

InChI=1/C10H13N5O3/c1-2-6(3-16)18-5-15-4-12-7-8(15)13-10(11)14-9(7)17/h2,4,6,16H,1,3,5H2,(H3,11,13,14,17)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.685 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.2429	SlogP: -0.6399	Reactive groups: 0

Topological Properties
Globularity: 0.080645	Sterimol/B1: 2.41018	Sterimol/B2: 3.08248	Sterimol/B3: 5.25271
Sterimol/B4: 5.36163	Sterimol/L: 13.4304

Surface and Volume Properties
Accessible surface: 467.572	Positive charged surface: 327.947	Negative charged surface: 139.624	Volume: 221.5
Hydrophobic surface: 191.748	Hydrophilic surface: 275.824

Pharmacophoric Properties
Hydrogen bond donors: 3	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.