MMsINC Database Search


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MMsINC code: MMs02258788

Type: Neutral
Formula: C₁₃H₁₇N₅

SMILES:

n1c(cc(nc1N)Nc1cc(C)c(cc1N)C)C

InChI:

InChI=1/C13H17N5/c1-7-4-10(14)11(5-8(7)2)17-12-6-9(3)16-13(15)18-12/h4-6H,14H2,1-3H3,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1531 kcal/mol

Physical Properties
Molecular Weight: 243.314 g/mol	logS: -3.52405	SlogP: 2.30986	Reactive groups: 0

Topological Properties
Globularity: 0.0325024	Sterimol/B1: 2.74938	Sterimol/B2: 2.89262	Sterimol/B3: 4.44827
Sterimol/B4: 5.54105	Sterimol/L: 14.4658

Surface and Volume Properties
Accessible surface: 478.267	Positive charged surface: 326.975	Negative charged surface: 151.292	Volume: 240.625
Hydrophobic surface: 317.233	Hydrophilic surface: 161.034

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