MMsINC Database Search


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MMsINC code: MMs02815858

Type: Neutral
Formula: C₁₁H₁₇N₅

SMILES:

n1cnc2n(cnc2c1N)CCCCCC

InChI:

InChI=1/C11H17N5/c1-2-3-4-5-6-16-8-15-9-10(12)13-7-14-11(9)16/h7-8H,2-6H2,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8617 kcal/mol

Physical Properties
Molecular Weight: 219.292 g/mol	logS: -3.47273	SlogP: 2.2552	Reactive groups: 0

Topological Properties
Globularity: 0.0575451	Sterimol/B1: 2.3587	Sterimol/B2: 4.02355	Sterimol/B3: 4.26628
Sterimol/B4: 5.13442	Sterimol/L: 15.9396

Surface and Volume Properties
Accessible surface: 466.123	Positive charged surface: 378.875	Negative charged surface: 87.2482	Volume: 225.75
Hydrophobic surface: 288.566	Hydrophilic surface: 177.557

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.