MMsINC Database Search


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MMsINC code: MMs03080286

Type: Neutral
Formula: C₁₁H₁₇N₅

SMILES:

[nH]1c2ncnc(NCCCCCC)c2nc1

InChI:

InChI=1/C11H17N5/c1-2-3-4-5-6-12-10-9-11(14-7-13-9)16-8-15-10/h7-8H,2-6H2,1H3,(H2,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9683 kcal/mol

Physical Properties
Molecular Weight: 219.292 g/mol	logS: -3.6543	SlogP: 2.3451	Reactive groups: 0

Topological Properties
Globularity: 0.0168496	Sterimol/B1: 2.37568	Sterimol/B2: 2.37578	Sterimol/B3: 3.86806
Sterimol/B4: 5.32538	Sterimol/L: 16.7142

Surface and Volume Properties
Accessible surface: 476.22	Positive charged surface: 399.538	Negative charged surface: 76.6819	Volume: 222.875
Hydrophobic surface: 317.5	Hydrophilic surface: 158.72

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.