MMsINC Database Search


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MMsINC code: MMs02323435

Type: Neutral
Formula: C₁₃H₁₇N₅

SMILES:

n1cnc2n(cnc2c1N1CC1)C1CCCCC1

InChI:

InChI=1/C13H17N5/c1-2-4-10(5-3-1)18-9-16-11-12(17-6-7-17)14-8-15-13(11)18/h8-10H,1-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.743 kcal/mol

Physical Properties
Molecular Weight: 243.314 g/mol	logS: -3.2246	SlogP: 2.247	Reactive groups: 1

Topological Properties
Globularity: 0.0817734	Sterimol/B1: 2.5009	Sterimol/B2: 3.21359	Sterimol/B3: 3.92032
Sterimol/B4: 5.9249	Sterimol/L: 14.9392

Surface and Volume Properties
Accessible surface: 465.425	Positive charged surface: 349.758	Negative charged surface: 115.667	Volume: 240.875
Hydrophobic surface: 382.151	Hydrophilic surface: 83.274

Pharmacophoric Properties
Hydrogen bond donors: 0	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.