MMsINC Database Search


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MMsINC code: MMs02220194

Type: Neutral
Formula: C₁₆H₁₇N₅

SMILES:

n1c2NC(=Nc3c(-c2cnc1)cccc3)N1CCCCC1

InChI:

InChI=1/C16H17N5/c1-4-8-21(9-5-1)16-19-14-7-3-2-6-12(14)13-10-17-11-18-15(13)20-16/h2-3,6-7,10-11H,1,4-5,8-9H2,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5704 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -3.98998	SlogP: 3.0425	Reactive groups: 0

Topological Properties
Globularity: 0.0695347	Sterimol/B1: 2.88779	Sterimol/B2: 3.48783	Sterimol/B3: 3.99012
Sterimol/B4: 8.39126	Sterimol/L: 13.5922

Surface and Volume Properties
Accessible surface: 498.107	Positive charged surface: 366.35	Negative charged surface: 125.075	Volume: 271.875
Hydrophobic surface: 393.288	Hydrophilic surface: 104.819

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.