MMsINC Database Search


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MMsINC code: MMs01936670

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C1CCCc2nc(ncc12)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H19N5O/c23-15-5-3-4-14-13(15)12-19-17(20-14)22-10-8-21(9-11-22)16-6-1-2-7-18-16/h1-2,6-7,12H,3-5,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.141 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -2.46599	SlogP: 1.71717	Reactive groups: 0

Topological Properties
Globularity: 0.0300317	Sterimol/B1: 2.31199	Sterimol/B2: 2.66485	Sterimol/B3: 3.83696
Sterimol/B4: 5.51481	Sterimol/L: 18.1146

Surface and Volume Properties
Accessible surface: 552.42	Positive charged surface: 427.043	Negative charged surface: 125.377	Volume: 295.375
Hydrophobic surface: 459.995	Hydrophilic surface: 92.425

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.