MMsINC Database Search


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MMsINC code: MMs03782713

Type: Neutral
Formula: C₁₀H₁₃N₅O₂

SMILES:

O1CC(n2c3nc(ncc3nc2)N)CC1CO

InChI:

InChI=1/C10H13N5O2/c11-10-12-2-8-9(14-10)15(5-13-8)6-1-7(3-16)17-4-6/h2,5-7,16H,1,3-4H2,(H2,11,12,14)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2735 kcal/mol

Physical Properties
Molecular Weight: 235.247 g/mol	logS: -1.97928	SlogP: -0.1737	Reactive groups: 0

Topological Properties
Globularity: 0.079625	Sterimol/B1: 2.49327	Sterimol/B2: 3.20176	Sterimol/B3: 3.87741
Sterimol/B4: 5.52879	Sterimol/L: 14.2072

Surface and Volume Properties
Accessible surface: 436.954	Positive charged surface: 348.5	Negative charged surface: 88.4535	Volume: 211.125
Hydrophobic surface: 237.616	Hydrophilic surface: 199.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.