MMsINC Database Search


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MMsINC code: MMs00080263

Type: Neutral
Formula: C₁₆H₁₇N₅

SMILES:

n1cnc2n(ncc2c1N1CCCCC1)-c1ccccc1

InChI:

InChI=1/C16H17N5/c1-3-7-13(8-4-1)21-16-14(11-19-21)15(17-12-18-16)20-9-5-2-6-10-20/h1,3-4,7-8,11-12H,2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.026 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -4.04565	SlogP: 2.8058	Reactive groups: 0

Topological Properties
Globularity: 0.026689	Sterimol/B1: 2.87585	Sterimol/B2: 3.14817	Sterimol/B3: 3.88722
Sterimol/B4: 5.06099	Sterimol/L: 16.4199

Surface and Volume Properties
Accessible surface: 508.293	Positive charged surface: 360.168	Negative charged surface: 143.217	Volume: 274.25
Hydrophobic surface: 437.752	Hydrophilic surface: 70.541

Pharmacophoric Properties
Hydrogen bond donors: 0	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.