MMsINC Database Search


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MMsINC code: MMs02331145

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1cnc2n(cnc2c1NCc1ccccc1)C1CCCC1

InChI:

InChI=1/C17H19N5/c1-2-6-13(7-3-1)10-18-16-15-17(20-11-19-16)22(12-21-15)14-8-4-5-9-14/h1-3,6-7,11-12,14H,4-5,8-10H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3797 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -4.19749	SlogP: 3.9154	Reactive groups: 0

Topological Properties
Globularity: 0.059539	Sterimol/B1: 2.19657	Sterimol/B2: 3.61452	Sterimol/B3: 3.65683
Sterimol/B4: 7.19098	Sterimol/L: 17.1154

Surface and Volume Properties
Accessible surface: 558.285	Positive charged surface: 394.351	Negative charged surface: 163.934	Volume: 294
Hydrophobic surface: 457.262	Hydrophilic surface: 101.023

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.