MMsINC Database Search


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MMsINC code: MMs01728272

Type: Neutral
Formula: C₁₀H₁₃N₅

SMILES:

n1cn(c-2ncnc-2c1N)CC=C(C)C

InChI:

InChI=1/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8474 kcal/mol

Physical Properties
Molecular Weight: 203.249 g/mol	logS: -2.55512	SlogP: 1.5927	Reactive groups: 0

Topological Properties
Globularity: 0.128373	Sterimol/B1: 2.49004	Sterimol/B2: 4.3747	Sterimol/B3: 4.58212
Sterimol/B4: 5.01935	Sterimol/L: 12.2937

Surface and Volume Properties
Accessible surface: 416.428	Positive charged surface: 281.937	Negative charged surface: 134.491	Volume: 201
Hydrophobic surface: 249.541	Hydrophilic surface: 166.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.