MMsINC Database Search


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MMsINC code: MMs03287598

Type: Neutral
Formula: C₁₃H₂₁N₅O₂

SMILES:

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

InChI:

InChI=1/C13H21N5O2/c1-13(2,3)6-20-5-9(19)4-18-8-17-10-11(14)15-7-16-12(10)18/h7-9,19H,4-6H2,1-3H3,(H2,14,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0953 kcal/mol

Physical Properties
Molecular Weight: 279.344 g/mol	logS: -2.27071	SlogP: 1.0985	Reactive groups: 0

Topological Properties
Globularity: 0.0714565	Sterimol/B1: 2.22078	Sterimol/B2: 3.81168	Sterimol/B3: 5.20725
Sterimol/B4: 5.28905	Sterimol/L: 16.8441

Surface and Volume Properties
Accessible surface: 542.328	Positive charged surface: 430.658	Negative charged surface: 111.669	Volume: 273.875
Hydrophobic surface: 304.966	Hydrophilic surface: 237.362

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.