MMsINC Database Search


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MMsINC code: MMs00841249

Type: Neutral
Formula: C₁₀H₁₃N₅

SMILES:

[nH]1c2ncnc(NC3CCCC3)c2nc1

InChI:

InChI=1/C10H13N5/c1-2-4-7(3-1)15-10-8-9(12-5-11-8)13-6-14-10/h5-7H,1-4H2,(H2,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4088 kcal/mol

Physical Properties
Molecular Weight: 203.249 g/mol	logS: -2.53558	SlogP: 1.7074	Reactive groups: 0

Topological Properties
Globularity: 0.0896339	Sterimol/B1: 2.41871	Sterimol/B2: 3.18886	Sterimol/B3: 3.78297
Sterimol/B4: 6.66953	Sterimol/L: 12.589

Surface and Volume Properties
Accessible surface: 411.299	Positive charged surface: 337.642	Negative charged surface: 73.6568	Volume: 195.75
Hydrophobic surface: 288.53	Hydrophilic surface: 122.769

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.