MMsINC Database Search


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MMsINC code: MMs01058228

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1cnc2n3CCCCCc3nc2c1Nc1ccccc1C

InChI:

InChI=1/C17H19N5/c1-12-7-4-5-8-13(12)20-16-15-17(19-11-18-16)22-10-6-2-3-9-14(22)21-15/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1142 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -4.079	SlogP: 3.87109	Reactive groups: 0

Topological Properties
Globularity: 0.027519	Sterimol/B1: 2.05032	Sterimol/B2: 2.5721	Sterimol/B3: 3.40319
Sterimol/B4: 7.64839	Sterimol/L: 16.3406

Surface and Volume Properties
Accessible surface: 534.111	Positive charged surface: 390.438	Negative charged surface: 143.674	Volume: 288.375
Hydrophobic surface: 453.841	Hydrophilic surface: 80.27

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.