MMsINC Database Search


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MMsINC code: MMs02235310

Type: Neutral
Formula: C₁₆H₁₉N₅

SMILES:

n1cnc2n(ncc2c1Nc1c(cccc1CC)CC)C

InChI:

InChI=1/C16H19N5/c1-4-11-7-6-8-12(5-2)14(11)20-15-13-9-19-21(3)16(13)18-10-17-15/h6-10H,4-5H2,1-3H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3582 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -4.51193	SlogP: 3.59084	Reactive groups: 0

Topological Properties
Globularity: 0.120176	Sterimol/B1: 2.48854	Sterimol/B2: 2.78176	Sterimol/B3: 4.69413
Sterimol/B4: 9.01061	Sterimol/L: 14.4608

Surface and Volume Properties
Accessible surface: 529.349	Positive charged surface: 385.357	Negative charged surface: 139.529	Volume: 284.75
Hydrophobic surface: 420.41	Hydrophilic surface: 108.939

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.