MMsINC Database Search


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MMsINC code: MMs03287538

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

O(CC(O)Cn1c2ncnc(N)c2nc1)CC=C

InChI:

InChI=1/C11H15N5O2/c1-2-3-18-5-8(17)4-16-7-15-9-10(12)13-6-14-11(9)16/h2,6-8,17H,1,3-5H2,(H2,12,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5722 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -1.83442	SlogP: 0.2384	Reactive groups: 0

Topological Properties
Globularity: 0.0589061	Sterimol/B1: 2.29333	Sterimol/B2: 4.45692	Sterimol/B3: 4.57564
Sterimol/B4: 4.64344	Sterimol/L: 16.537

Surface and Volume Properties
Accessible surface: 492.412	Positive charged surface: 372.229	Negative charged surface: 120.183	Volume: 234.125
Hydrophobic surface: 238.306	Hydrophilic surface: 254.106

Pharmacophoric Properties
Hydrogen bond donors: 2	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.