MMsINC Database Search


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MMsINC code: MMs03202956

Type: Neutral
Formula: C₁₃H₁₉N₅

SMILES:

n1c(N)c2c(nc1N)ncc(C(CCC)C)c2C

InChI:

InChI=1/C13H19N5/c1-4-5-7(2)9-6-16-12-10(8(9)3)11(14)17-13(15)18-12/h6-7H,4-5H2,1-3H3,(H4,14,15,16,17,18)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0364 kcal/mol

Physical Properties
Molecular Weight: 245.33 g/mol	logS: -5.16337	SlogP: 2.40122	Reactive groups: 0

Topological Properties
Globularity: 0.0968347	Sterimol/B1: 2.46922	Sterimol/B2: 3.60025	Sterimol/B3: 4.64133
Sterimol/B4: 5.67074	Sterimol/L: 15.2012

Surface and Volume Properties
Accessible surface: 473.406	Positive charged surface: 340.542	Negative charged surface: 127.457	Volume: 247.25
Hydrophobic surface: 237.677	Hydrophilic surface: 235.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.