MMsINC Database Search


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MMsINC code: MMs02393462

Type: Neutral
Formula: C₁₁H₁₇N₅O

SMILES:

O(C(C)C)CCCNc1ncnc2[nH]cnc12

InChI:

InChI=1/C11H17N5O/c1-8(2)17-5-3-4-12-10-9-11(14-6-13-9)16-7-15-10/h6-8H,3-5H2,1-2H3,(H2,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8142 kcal/mol

Physical Properties
Molecular Weight: 235.291 g/mol	logS: -2.57849	SlogP: 1.5799	Reactive groups: 0

Topological Properties
Globularity: 0.0327449	Sterimol/B1: 2.1169	Sterimol/B2: 4.31985	Sterimol/B3: 4.48803
Sterimol/B4: 4.75932	Sterimol/L: 16.4759

Surface and Volume Properties
Accessible surface: 498.265	Positive charged surface: 408.271	Negative charged surface: 89.9941	Volume: 233.25
Hydrophobic surface: 313.585	Hydrophilic surface: 184.68

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.